N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H30N8O4 — CID 137441404

IUPACN-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn(CCN3CCOCC3)c3ncccc23)nc2c(C(=O)N[C@H]3COC[C@H]3O)cnn12
InChIInChI=1S/C25H30N8O4/c1-26-22-11-19(29-24-17(12-28-33(22)24)25(35)30-20-14-37-15-21(20)34)18-13-32(23-16(18)3-2-4-27-23)6-5-31-7-9-36-10-8-31/h2-4,11-13,20-21,26,34H,5-10,14-15H2,1H3,(H,30,35)/t20-,21+/m0/s1
InChIKeyJOSMVKNVUVTVOR-LEWJYISDSA-N
MW506.57 g/mol
LogP0.61
Rot. Bonds7

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

N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137441404) has the molecular formula C25H30N8O4 and a molecular weight of 506.57 g/mol. Its IUPAC name is N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137441404
Molecular FormulaC25H30N8O4
Molecular Weight506.57 g/mol
Exact Mass506.24
IUPAC NameN-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn(CCN3CCOCC3)c3ncccc23)nc2c(C(=O)N[C@H]3COC[C@H]3O)cnn12
InChIInChI=1S/C25H30N8O4/c1-26-22-11-19(29-24-17(12-28-33(22)24)25(35)30-20-14-37-15-21(20)34)18-13-32(23-16(18)3-2-4-27-23)6-5-31-7-9-36-10-8-31/h2-4,11-13,20-21,26,34H,5-10,14-15H2,1H3,(H,30,35)/t20-,21+/m0/s1
InChIKeyJOSMVKNVUVTVOR-LEWJYISDSA-N
XLogP0.61
TPSA131.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.57
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137441404) is N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn(CCN3CCOCC3)c3ncccc23)nc2c(C(=O)N[C@H]3COC[C@H]3O)cnn12.
What is the InChIKey of N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is JOSMVKNVUVTVOR-LEWJYISDSA-N. The full InChI is InChI=1S/C25H30N8O4/c1-26-22-11-19(29-24-17(12-28-33(22)24)25(35)30-20-14-37-15-21(20)34)18-13-32(23-16(18)3-2-4-27-23)6-5-31-7-9-36-10-8-31/h2-4,11-13,20-21,26,34H,5-10,14-15H2,1H3,(H,30,35)/t20-,21+/m0/s1.
What are the key properties of N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 506.57 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-hydroxyoxolan-3-yl]-7-(methylamino)-5-[1-(2-morpholin-4-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137441404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).