[(2S)-2-[5-[(3-aminocyclobutyl)amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]methanone;N-[2-[(2S)-2-[5-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(butan-2-ylamino)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C105H132Cl3N27O11S4 — CID 157393034

About [(2S)-2-[5-[(3-aminocyclobutyl)amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]methanone;N-[2-[(2S)-2-[5-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(butan-2-ylamino)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

[(2S)-2-[5-[(3-aminocyclobutyl)amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]methanone;N-[2-[(2S)-2-[5-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(butan-2-ylamino)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 157393034) has the molecular formula C105H132Cl3N27O11S4 and a molecular weight of 2183.02 g/mol. Its IUPAC name is [(2S)-2-[5-[(3-aminocyclobutyl)amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]methanone;N-[2-[(2S)-2-[5-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(butan-2-ylamino)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: [(2S)-2-[5-[(3-aminocyclobutyl)amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]methanone;N-[2-[(2S)-2-[5-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(butan-2-ylamino)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 157393034
• Molecular Formula: C105H132Cl3N27O11S4
• Molecular Weight: 2183.02 g/mol
• Exact Mass: 2179.85
• IUPAC Name: [(2S)-2-[5-[(3-aminocyclobutyl)amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]methanone;N-[2-[(2S)-2-[5-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(butan-2-ylamino)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: C=S(C)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(NC3CC(N)C3)c(C)cn2n1.CCC(C)Nc1nc2cc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)nn2cc1C.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CCN[C@@H](C)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](N)[C@H](c2ccccc2)C1
• InChI: InChI=1S/C30H34ClN7O3S.C26H35N7O3S.C25H32ClN7O2S.C24H31ClN6O3S/c1-19-16-38-28(33-29(19)36-17-23(24(32)18-36)20-8-4-3-5-9-20)15-26(34-38)27-10-6-7-13-37(27)30(39)22-14-21(31)11-12-25(22)35-42(2,40)41;1-17-8-9-21(30-37(4,35)36)20(13-17)26(34)32-11-6-5-7-23(32)22-14-24-28-25(18(2)15-33(24)29-22)31-12-10-27-19(3)16-31;1-15-14-33-23(29-24(15)28-18-11-17(27)12-18)13-21(30-33)22-6-4-5-9-32(22)25(34)19-10-16(26)7-8-20(19)31-36(2,3)35;1-5-16(3)26-23-15(2)14-31-22(27-23)13-20(28-31)21-8-6-7-11-30(21)24(32)18-12-17(25)9-10-19(18)29-35(4,33)34/h3-5,8-9,11-12,14-16,23-24,27,35H,6-7,10,13,17-18,32H2,1-2H3;8-9,13-15,19,23,27,30H,5-7,10-12,16H2,1-4H3;7-8,10,13-14,17-18,22H,2,4-6,9,11-12,27H2,1,3H3,(H,28,29)(H,31,35);9-10,12-14,16,21,29H,5-8,11H2,1-4H3,(H,26,27)/t23-,24+,27-;19-,23-;17?,18?,22-,36?;16?,21-/m0000/s1
• InChIKey: BMFVBTIKSXBVPV-PYJRXTCKSA-N
• XLogP: 15.52
• TPSA: 464.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2183.02
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[5-[(3-aminocyclobutyl)amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]methanone;N-[2-[(2S)-2-[5-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(butan-2-ylamino)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of [(2S)-2-[5-[(3-aminocyclobutyl)amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]methanone;N-[2-[(2S)-2-[5-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(butan-2-ylamino)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 157393034) is [(2S)-2-[5-[(3-aminocyclobutyl)amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]methanone;N-[2-[(2S)-2-[5-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(butan-2-ylamino)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for [(2S)-2-[5-[(3-aminocyclobutyl)amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]methanone;N-[2-[(2S)-2-[5-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(butan-2-ylamino)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for [(2S)-2-[5-[(3-aminocyclobutyl)amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]methanone;N-[2-[(2S)-2-[5-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(butan-2-ylamino)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is C=S(C)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(NC3CC(N)C3)c(C)cn2n1.CCC(C)Nc1nc2cc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)nn2cc1C.Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(N4CCN[C@@H](C)C4)c(C)cn3n2)c1.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](N)[C@H](c2ccccc2)C1.

What is the InChIKey of [(2S)-2-[5-[(3-aminocyclobutyl)amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]methanone;N-[2-[(2S)-2-[5-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(butan-2-ylamino)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is BMFVBTIKSXBVPV-PYJRXTCKSA-N. The full InChI is InChI=1S/C30H34ClN7O3S.C26H35N7O3S.C25H32ClN7O2S.C24H31ClN6O3S/c1-19-16-38-28(33-29(19)36-17-23(24(32)18-36)20-8-4-3-5-9-20)15-26(34-38)27-10-6-7-13-37(27)30(39)22-14-21(31)11-12-25(22)35-42(2,40)41;1-17-8-9-21(30-37(4,35)36)20(13-17)26(34)32-11-6-5-7-23(32)22-14-24-28-25(18(2)15-33(24)29-22)31-12-10-27-19(3)16-31;1-15-14-33-23(29-24(15)28-18-11-17(27)12-18)13-21(30-33)22-6-4-5-9-32(22)25(34)19-10-16(26)7-8-20(19)31-36(2,3)35;1-5-16(3)26-23-15(2)14-31-22(27-23)13-20(28-31)21-8-6-7-11-30(21)24(32)18-12-17(25)9-10-19(18)29-35(4,33)34/h3-5,8-9,11-12,14-16,23-24,27,35H,6-7,10,13,17-18,32H2,1-2H3;8-9,13-15,19,23,27,30H,5-7,10-12,16H2,1-4H3;7-8,10,13-14,17-18,22H,2,4-6,9,11-12,27H2,1,3H3,(H,28,29)(H,31,35);9-10,12-14,16,21,29H,5-8,11H2,1-4H3,(H,26,27)/t23-,24+,27-;19-,23-;17?,18?,22-,36?;16?,21-/m0000/s1.

What are the key properties of [(2S)-2-[5-[(3-aminocyclobutyl)amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]methanone;N-[2-[(2S)-2-[5-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(butan-2-ylamino)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

[(2S)-2-[5-[(3-aminocyclobutyl)amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]methanone;N-[2-[(2S)-2-[5-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(butan-2-ylamino)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 2183.02 g/mol, XLogP of 15.52, 24 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[5-[(3-aminocyclobutyl)amino]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-chloro-2-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]phenyl]methanone;N-[2-[(2S)-2-[5-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[2-[(2S)-2-[5-(butan-2-ylamino)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide;N-[4-methyl-2-[(2S)-2-[6-methyl-5-[(3S)-3-methylpiperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 157393034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).