5-[[2-[[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropyl]methyl]-2-(methanesulfonamido)benzoic acid

C25H32N6O4S — CID 130205346

IUPAC5-[[2-[[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropyl]methyl]-2-(methanesulfonamido)benzoic acid
SMILESCc1nc2cc([C@@H]3CCCCN3)nn2c(NC2CC2Cc2ccc(NS(C)(=O)=O)c(C(=O)O)c2)c1C
InChIInChI=1S/C25H32N6O4S/c1-14-15(2)27-23-13-22(20-6-4-5-9-26-20)29-31(23)24(14)28-21-12-17(21)10-16-7-8-19(30-36(3,34)35)18(11-16)25(32)33/h7-8,11,13,17,20-21,26,28,30H,4-6,9-10,12H2,1-3H3,(H,32,33)/t17?,20-,21?/m0/s1
InChIKeyXATLUXBKHOQPJY-SGDIKTSBSA-N
MW512.64 g/mol
LogP3.27
Rot. Bonds8

About 5-[[2-[[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropyl]methyl]-2-(methanesulfonamido)benzoic acid

5-[[2-[[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropyl]methyl]-2-(methanesulfonamido)benzoic acid (PubChem CID 130205346) has the molecular formula C25H32N6O4S and a molecular weight of 512.64 g/mol. Its IUPAC name is 5-[[2-[[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropyl]methyl]-2-(methanesulfonamido)benzoic acid.

Molecular Properties

Compound Name5-[[2-[[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropyl]methyl]-2-(methanesulfonamido)benzoic acid
PubChem CID130205346
Molecular FormulaC25H32N6O4S
Molecular Weight512.64 g/mol
Exact Mass512.22
IUPAC Name5-[[2-[[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropyl]methyl]-2-(methanesulfonamido)benzoic acid
SMILESCc1nc2cc([C@@H]3CCCCN3)nn2c(NC2CC2Cc2ccc(NS(C)(=O)=O)c(C(=O)O)c2)c1C
InChIInChI=1S/C25H32N6O4S/c1-14-15(2)27-23-13-22(20-6-4-5-9-26-20)29-31(23)24(14)28-21-12-17(21)10-16-7-8-19(30-36(3,34)35)18(11-16)25(32)33/h7-8,11,13,17,20-21,26,28,30H,4-6,9-10,12H2,1-3H3,(H,32,33)/t17?,20-,21?/m0/s1
InChIKeyXATLUXBKHOQPJY-SGDIKTSBSA-N
XLogP3.27
TPSA137.72 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[[2-[[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropyl]methyl]-2-(methanesulfonamido)benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropyl]methyl]-2-(methanesulfonamido)benzoic acid?
The IUPAC name of 5-[[2-[[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropyl]methyl]-2-(methanesulfonamido)benzoic acid (CID 130205346) is 5-[[2-[[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropyl]methyl]-2-(methanesulfonamido)benzoic acid.
What is the SMILES notation for 5-[[2-[[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropyl]methyl]-2-(methanesulfonamido)benzoic acid?
The canonical SMILES for 5-[[2-[[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropyl]methyl]-2-(methanesulfonamido)benzoic acid is Cc1nc2cc([C@@H]3CCCCN3)nn2c(NC2CC2Cc2ccc(NS(C)(=O)=O)c(C(=O)O)c2)c1C.
What is the InChIKey of 5-[[2-[[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropyl]methyl]-2-(methanesulfonamido)benzoic acid?
The InChIKey is XATLUXBKHOQPJY-SGDIKTSBSA-N. The full InChI is InChI=1S/C25H32N6O4S/c1-14-15(2)27-23-13-22(20-6-4-5-9-26-20)29-31(23)24(14)28-21-12-17(21)10-16-7-8-19(30-36(3,34)35)18(11-16)25(32)33/h7-8,11,13,17,20-21,26,28,30H,4-6,9-10,12H2,1-3H3,(H,32,33)/t17?,20-,21?/m0/s1.
What are the key properties of 5-[[2-[[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropyl]methyl]-2-(methanesulfonamido)benzoic acid?
5-[[2-[[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropyl]methyl]-2-(methanesulfonamido)benzoic acid has a molecular weight of 512.64 g/mol, XLogP of 3.27, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[5,6-dimethyl-2-[(2S)-piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclopropyl]methyl]-2-(methanesulfonamido)benzoic acid is sourced from PubChem (CID 130205346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).