4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(1S)-1-(5-methylpyrimidin-2-yl)ethyl]pyrimidin-2-amine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

C62H71ClFN15O4S — CID 158150235

About 4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(1S)-1-(5-methylpyrimidin-2-yl)ethyl]pyrimidin-2-amine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine

4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(1S)-1-(5-methylpyrimidin-2-yl)ethyl]pyrimidin-2-amine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 158150235) has the molecular formula C62H71ClFN15O4S and a molecular weight of 1176.87 g/mol. Its IUPAC name is 4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(1S)-1-(5-methylpyrimidin-2-yl)ethyl]pyrimidin-2-amine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(1S)-1-(5-methylpyrimidin-2-yl)ethyl]pyrimidin-2-amine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 158150235
• Molecular Formula: C62H71ClFN15O4S
• Molecular Weight: 1176.87 g/mol
• Exact Mass: 1175.52
• IUPAC Name: 4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(1S)-1-(5-methylpyrimidin-2-yl)ethyl]pyrimidin-2-amine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine
• SMILES: CC(C)(C)c1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc([C@H](C)Nc2ncc(Cl)c(Cc3cc(C)[nH]n3)n2)nc1
• InChI: InChI=1S/C28H37N5O3S.C18H16FN3O.C16H18ClN7/c1-21-19-29-27(31-22-10-12-24(13-11-22)36-17-16-33-14-5-6-15-33)32-26(21)30-23-8-7-9-25(18-23)37(34,35)20-28(2,3)4;1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23;1-9-6-18-15(19-7-9)11(3)21-16-20-8-13(17)14(22-16)5-12-4-10(2)23-24-12/h7-13,18-19H,5-6,14-17,20H2,1-4H3,(H2,29,30,31,32);4-8H,1-3H3,(H,20,23)(H,21,22);4,6-8,11H,5H2,1-3H3,(H,23,24)(H,20,21,22)/t;;11-/m..0/s1
• InChIKey: FVAAGKCUKDFDOA-FEJIQUJVSA-N
• XLogP: 12.58
• TPSA: 250.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1176.87
LogP ≤ 5	12.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(1S)-1-(5-methylpyrimidin-2-yl)ethyl]pyrimidin-2-amine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(1S)-1-(5-methylpyrimidin-2-yl)ethyl]pyrimidin-2-amine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine (CID 158150235) is 4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(1S)-1-(5-methylpyrimidin-2-yl)ethyl]pyrimidin-2-amine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(1S)-1-(5-methylpyrimidin-2-yl)ethyl]pyrimidin-2-amine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(1S)-1-(5-methylpyrimidin-2-yl)ethyl]pyrimidin-2-amine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is CC(C)(C)c1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1.Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)CC(C)(C)C)c1.Cc1cnc([C@H](C)Nc2ncc(Cl)c(Cc3cc(C)[nH]n3)n2)nc1.

What is the InChIKey of 4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(1S)-1-(5-methylpyrimidin-2-yl)ethyl]pyrimidin-2-amine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

The InChIKey is FVAAGKCUKDFDOA-FEJIQUJVSA-N. The full InChI is InChI=1S/C28H37N5O3S.C18H16FN3O.C16H18ClN7/c1-21-19-29-27(31-22-10-12-24(13-11-22)36-17-16-33-14-5-6-15-33)32-26(21)30-23-8-7-9-25(18-23)37(34,35)20-28(2,3)4;1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23;1-9-6-18-15(19-7-9)11(3)21-16-20-8-13(17)14(22-16)5-12-4-10(2)23-24-12/h7-13,18-19H,5-6,14-17,20H2,1-4H3,(H2,29,30,31,32);4-8H,1-3H3,(H,20,23)(H,21,22);4,6-8,11H,5H2,1-3H3,(H,23,24)(H,20,21,22)/t;;11-/m..0/s1.

What are the key properties of 4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(1S)-1-(5-methylpyrimidin-2-yl)ethyl]pyrimidin-2-amine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine?

4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(1S)-1-(5-methylpyrimidin-2-yl)ethyl]pyrimidin-2-amine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 1176.87 g/mol, XLogP of 12.58, 15 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one;5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-N-[(1S)-1-(5-methylpyrimidin-2-yl)ethyl]pyrimidin-2-amine;4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methyl-2-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158150235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).