N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;azetidin-3-ol;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;2,5-diaminobenzoic acid;methane;methanesulfinate

C48H70ClN14O9S2- — CID 158102372

IUPACN-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;azetidin-3-ol;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;2,5-diaminobenzoic acid;methane;methanesulfinate
SMILESC.C.CS(=O)[O-].Cc1cn2nc([C@@H]3CCCCN3)cc2nc1Cl.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(N)ccc3NS(C)(=O)=O)cc2nc1N1CC(O)C1.Nc1ccc(N)c(C(=O)O)c1.OC1CNC1
InChIInChI=1S/C23H29N7O4S.C12H15ClN4.C7H8N2O2.C3H7NO.CH4O2S.2CH4/c1-14-11-30-21(25-22(14)28-12-16(31)13-28)10-19(26-30)20-5-3-4-8-29(20)23(32)17-9-15(24)6-7-18(17)27-35(2,33)34;1-8-7-17-11(15-12(8)13)6-10(16-17)9-4-2-3-5-14-9;8-4-1-2-6(9)5(3-4)7(10)11;5-3-1-4-2-3;1-4(2)3;;/h6-7,9-11,16,20,27,31H,3-5,8,12-13,24H2,1-2H3;6-7,9,14H,2-5H2,1H3;1-3H,8-9H2,(H,10,11);3-5H,1-2H2;1H3,(H,2,3);2*1H4/p-1/t20-;9-;;;;;/m00...../s1
InChIKeyNUBQGMWWOIKYNZ-WGFGCAKXSA-M
MW1086.76 g/mol
LogP4.31
Rot. Bonds7

About N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;azetidin-3-ol;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;2,5-diaminobenzoic acid;methane;methanesulfinate

N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;azetidin-3-ol;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;2,5-diaminobenzoic acid;methane;methanesulfinate (PubChem CID 158102372) has the molecular formula C48H70ClN14O9S2- and a molecular weight of 1086.76 g/mol. Its IUPAC name is N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;azetidin-3-ol;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;2,5-diaminobenzoic acid;methane;methanesulfinate.

Molecular Properties

Compound NameN-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;azetidin-3-ol;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;2,5-diaminobenzoic acid;methane;methanesulfinate
PubChem CID158102372
Molecular FormulaC48H70ClN14O9S2-
Molecular Weight1086.76 g/mol
Exact Mass1085.46
IUPAC NameN-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;azetidin-3-ol;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;2,5-diaminobenzoic acid;methane;methanesulfinate
SMILESC.C.CS(=O)[O-].Cc1cn2nc([C@@H]3CCCCN3)cc2nc1Cl.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(N)ccc3NS(C)(=O)=O)cc2nc1N1CC(O)C1.Nc1ccc(N)c(C(=O)O)c1.OC1CNC1
InChIInChI=1S/C23H29N7O4S.C12H15ClN4.C7H8N2O2.C3H7NO.CH4O2S.2CH4/c1-14-11-30-21(25-22(14)28-12-16(31)13-28)10-19(26-30)20-5-3-4-8-29(20)23(32)17-9-15(24)6-7-18(17)27-35(2,33)34;1-8-7-17-11(15-12(8)13)6-10(16-17)9-4-2-3-5-14-9;8-4-1-2-6(9)5(3-4)7(10)11;5-3-1-4-2-3;1-4(2)3;;/h6-7,9-11,16,20,27,31H,3-5,8,12-13,24H2,1-2H3;6-7,9,14H,2-5H2,1H3;1-3H,8-9H2,(H,10,11);3-5H,1-2H2;1H3,(H,2,3);2*1H4/p-1/t20-;9-;;;;;/m00...../s1
InChIKeyNUBQGMWWOIKYNZ-WGFGCAKXSA-M
XLogP4.31
TPSA350.11 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001086.76
LogP ≤ 54.31
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;azetidin-3-ol;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;2,5-diaminobenzoic acid;methane;methanesulfinate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;azetidin-3-ol;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;2,5-diaminobenzoic acid;methane;methanesulfinate?
The IUPAC name of N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;azetidin-3-ol;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;2,5-diaminobenzoic acid;methane;methanesulfinate (CID 158102372) is N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;azetidin-3-ol;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;2,5-diaminobenzoic acid;methane;methanesulfinate.
What is the SMILES notation for N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;azetidin-3-ol;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;2,5-diaminobenzoic acid;methane;methanesulfinate?
The canonical SMILES for N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;azetidin-3-ol;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;2,5-diaminobenzoic acid;methane;methanesulfinate is C.C.CS(=O)[O-].Cc1cn2nc([C@@H]3CCCCN3)cc2nc1Cl.Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(N)ccc3NS(C)(=O)=O)cc2nc1N1CC(O)C1.Nc1ccc(N)c(C(=O)O)c1.OC1CNC1.
What is the InChIKey of N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;azetidin-3-ol;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;2,5-diaminobenzoic acid;methane;methanesulfinate?
The InChIKey is NUBQGMWWOIKYNZ-WGFGCAKXSA-M. The full InChI is InChI=1S/C23H29N7O4S.C12H15ClN4.C7H8N2O2.C3H7NO.CH4O2S.2CH4/c1-14-11-30-21(25-22(14)28-12-16(31)13-28)10-19(26-30)20-5-3-4-8-29(20)23(32)17-9-15(24)6-7-18(17)27-35(2,33)34;1-8-7-17-11(15-12(8)13)6-10(16-17)9-4-2-3-5-14-9;8-4-1-2-6(9)5(3-4)7(10)11;5-3-1-4-2-3;1-4(2)3;;/h6-7,9-11,16,20,27,31H,3-5,8,12-13,24H2,1-2H3;6-7,9,14H,2-5H2,1H3;1-3H,8-9H2,(H,10,11);3-5H,1-2H2;1H3,(H,2,3);2*1H4/p-1/t20-;9-;;;;;/m00...../s1.
What are the key properties of N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;azetidin-3-ol;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;2,5-diaminobenzoic acid;methane;methanesulfinate?
N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;azetidin-3-ol;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;2,5-diaminobenzoic acid;methane;methanesulfinate has a molecular weight of 1086.76 g/mol, XLogP of 4.31, 7 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-[(2S)-2-[5-(3-hydroxyazetidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide;azetidin-3-ol;5-chloro-6-methyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidine;2,5-diaminobenzoic acid;methane;methanesulfinate is sourced from PubChem (CID 158102372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).