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

C29H34N8O4 — CID 146560491

IUPACN-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@@H]3CC(=O)N(C4CCOCC4)C3)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIInChI=1S/C29H34N8O4/c1-30-25-13-23(33-28-20(14-32-37(25)28)29(39)34-22-5-6-24(22)40-2)21-16-36(27-19(21)4-3-9-31-27)18-12-26(38)35(15-18)17-7-10-41-11-8-17/h3-4,9,13-14,16-18,22,24,30H,5-8,10-12,15H2,1-2H3,(H,34,39)/t18-,22+,24+/m1/s1
InChIKeyOEIAXAMFCQVCLT-OUOWLKGYSA-N
MW558.64 g/mol
LogP2.65
Rot. Bonds7

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

N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 146560491) has the molecular formula C29H34N8O4 and a molecular weight of 558.64 g/mol. Its IUPAC name is N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID146560491
Molecular FormulaC29H34N8O4
Molecular Weight558.64 g/mol
Exact Mass558.27
IUPAC NameN-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@@H]3CC(=O)N(C4CCOCC4)C3)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIInChI=1S/C29H34N8O4/c1-30-25-13-23(33-28-20(14-32-37(25)28)29(39)34-22-5-6-24(22)40-2)21-16-36(27-19(21)4-3-9-31-27)18-12-26(38)35(15-18)17-7-10-41-11-8-17/h3-4,9,13-14,16-18,22,24,30H,5-8,10-12,15H2,1-2H3,(H,34,39)/t18-,22+,24+/m1/s1
InChIKeyOEIAXAMFCQVCLT-OUOWLKGYSA-N
XLogP2.65
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 146560491) is N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-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-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn([C@@H]3CC(=O)N(C4CCOCC4)C3)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12.
What is the InChIKey of N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is OEIAXAMFCQVCLT-OUOWLKGYSA-N. The full InChI is InChI=1S/C29H34N8O4/c1-30-25-13-23(33-28-20(14-32-37(25)28)29(39)34-22-5-6-24(22)40-2)21-16-36(27-19(21)4-3-9-31-27)18-12-26(38)35(15-18)17-7-10-41-11-8-17/h3-4,9,13-14,16-18,22,24,30H,5-8,10-12,15H2,1-2H3,(H,34,39)/t18-,22+,24+/m1/s1.
What are the key properties of N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 558.64 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3R)-1-(oxan-4-yl)-5-oxopyrrolidin-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 146560491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).