N-[(1R,5S)-3-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methanesulfonamide

C23H29N7O2S — CID 137366302

IUPACN-[(1R,5S)-3-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methanesulfonamide
SMILESC[C@@H]1Cc2ncnc(N3C[C@H]4CC[C@@H](C3)C4NS(C)(=O)=O)c2CN1c1ccnc2[nH]ccc12
InChIInChI=1S/C23H29N7O2S/c1-14-9-19-18(12-30(14)20-6-8-25-22-17(20)5-7-24-22)23(27-13-26-19)29-10-15-3-4-16(11-29)21(15)28-33(2,31)32/h5-8,13-16,21,28H,3-4,9-12H2,1-2H3,(H,24,25)/t14-,15-,16+,21?/m1/s1
InChIKeyNWMWOSOUXUJJBD-MHUZGRKSSA-N
MW467.60 g/mol
LogP2.07
Rot. Bonds4

About N-[(1R,5S)-3-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methanesulfonamide

N-[(1R,5S)-3-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methanesulfonamide (PubChem CID 137366302) has the molecular formula C23H29N7O2S and a molecular weight of 467.60 g/mol. Its IUPAC name is N-[(1R,5S)-3-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1R,5S)-3-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methanesulfonamide
PubChem CID137366302
Molecular FormulaC23H29N7O2S
Molecular Weight467.60 g/mol
Exact Mass467.21
IUPAC NameN-[(1R,5S)-3-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methanesulfonamide
SMILESC[C@@H]1Cc2ncnc(N3C[C@H]4CC[C@@H](C3)C4NS(C)(=O)=O)c2CN1c1ccnc2[nH]ccc12
InChIInChI=1S/C23H29N7O2S/c1-14-9-19-18(12-30(14)20-6-8-25-22-17(20)5-7-24-22)23(27-13-26-19)29-10-15-3-4-16(11-29)21(15)28-33(2,31)32/h5-8,13-16,21,28H,3-4,9-12H2,1-2H3,(H,24,25)/t14-,15-,16+,21?/m1/s1
InChIKeyNWMWOSOUXUJJBD-MHUZGRKSSA-N
XLogP2.07
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R,5S)-3-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5S)-3-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methanesulfonamide?
The IUPAC name of N-[(1R,5S)-3-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methanesulfonamide (CID 137366302) is N-[(1R,5S)-3-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methanesulfonamide.
What is the SMILES notation for N-[(1R,5S)-3-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methanesulfonamide?
The canonical SMILES for N-[(1R,5S)-3-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methanesulfonamide is C[C@@H]1Cc2ncnc(N3C[C@H]4CC[C@@H](C3)C4NS(C)(=O)=O)c2CN1c1ccnc2[nH]ccc12.
What is the InChIKey of N-[(1R,5S)-3-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methanesulfonamide?
The InChIKey is NWMWOSOUXUJJBD-MHUZGRKSSA-N. The full InChI is InChI=1S/C23H29N7O2S/c1-14-9-19-18(12-30(14)20-6-8-25-22-17(20)5-7-24-22)23(27-13-26-19)29-10-15-3-4-16(11-29)21(15)28-33(2,31)32/h5-8,13-16,21,28H,3-4,9-12H2,1-2H3,(H,24,25)/t14-,15-,16+,21?/m1/s1.
What are the key properties of N-[(1R,5S)-3-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methanesulfonamide?
N-[(1R,5S)-3-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methanesulfonamide has a molecular weight of 467.60 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5S)-3-[(7R)-7-methyl-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]methanesulfonamide is sourced from PubChem (CID 137366302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).