N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C27H33N7O3 — CID 137450233

IUPACN-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn(C3CCOCC3)c3ncccc23)nc2c(C(=O)N[C@H]3CCCC[C@]3(C)O)cnn12
InChIInChI=1S/C27H33N7O3/c1-27(36)10-4-3-7-22(27)32-26(35)19-15-30-34-23(28-2)14-21(31-25(19)34)20-16-33(17-8-12-37-13-9-17)24-18(20)6-5-11-29-24/h5-6,11,14-17,22,28,36H,3-4,7-10,12-13H2,1-2H3,(H,32,35)/t22-,27-/m0/s1
InChIKeySXLAWISPBZWASI-CUNXSJBXSA-N
MW503.61 g/mol
LogP3.56
Rot. Bonds5

About N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137450233) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137450233
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC NameN-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn(C3CCOCC3)c3ncccc23)nc2c(C(=O)N[C@H]3CCCC[C@]3(C)O)cnn12
InChIInChI=1S/C27H33N7O3/c1-27(36)10-4-3-7-22(27)32-26(35)19-15-30-34-23(28-2)14-21(31-25(19)34)20-16-33(17-8-12-37-13-9-17)24-18(20)6-5-11-29-24/h5-6,11,14-17,22,28,36H,3-4,7-10,12-13H2,1-2H3,(H,32,35)/t22-,27-/m0/s1
InChIKeySXLAWISPBZWASI-CUNXSJBXSA-N
XLogP3.56
TPSA118.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137450233) is N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn(C3CCOCC3)c3ncccc23)nc2c(C(=O)N[C@H]3CCCC[C@]3(C)O)cnn12.
What is the InChIKey of N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is SXLAWISPBZWASI-CUNXSJBXSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-27(36)10-4-3-7-22(27)32-26(35)19-15-30-34-23(28-2)14-21(31-25(19)34)20-16-33(17-8-12-37-13-9-17)24-18(20)6-5-11-29-24/h5-6,11,14-17,22,28,36H,3-4,7-10,12-13H2,1-2H3,(H,32,35)/t22-,27-/m0/s1.
What are the key properties of N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 503.61 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-hydroxy-2-methylcyclohexyl]-7-(methylamino)-5-[1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137450233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).