N-[(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

C18H20ClFN6O2S — CID 129030619

IUPACN-[(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H20ClFN6O2S/c1-29(27,28)26-15-5-3-2-4-14(15)24-18-13(20)9-23-17(25-18)12-8-22-16-11(12)6-10(19)7-21-16/h6-9,14-15,26H,2-5H2,1H3,(H,21,22)(H,23,24,25)/t14-,15?/m0/s1
InChIKeyZCQQAHCFWHJXFA-MLCCFXAWSA-N
MW438.92 g/mol
LogP3.08
Rot. Bonds5

About N-[(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide

N-[(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (PubChem CID 129030619) has the molecular formula C18H20ClFN6O2S and a molecular weight of 438.92 g/mol. Its IUPAC name is N-[(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
PubChem CID129030619
Molecular FormulaC18H20ClFN6O2S
Molecular Weight438.92 g/mol
Exact Mass438.10
IUPAC NameN-[(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H20ClFN6O2S/c1-29(27,28)26-15-5-3-2-4-14(15)24-18-13(20)9-23-17(25-18)12-8-22-16-11(12)6-10(19)7-21-16/h6-9,14-15,26H,2-5H2,1H3,(H,21,22)(H,23,24,25)/t14-,15?/m0/s1
InChIKeyZCQQAHCFWHJXFA-MLCCFXAWSA-N
XLogP3.08
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide (CID 129030619) is N-[(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is CS(=O)(=O)NC1CCCC[C@@H]1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)ncc1F.
What is the InChIKey of N-[(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
The InChIKey is ZCQQAHCFWHJXFA-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H20ClFN6O2S/c1-29(27,28)26-15-5-3-2-4-14(15)24-18-13(20)9-23-17(25-18)12-8-22-16-11(12)6-10(19)7-21-16/h6-9,14-15,26H,2-5H2,1H3,(H,21,22)(H,23,24,25)/t14-,15?/m0/s1.
What are the key properties of N-[(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide?
N-[(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide has a molecular weight of 438.92 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 129030619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).