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

C25H29N7O3 — CID 137449280

IUPACN-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@H]3CCCOC3)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIInChI=1S/C25H29N7O3/c1-26-22-11-20(18-13-31(15-5-4-10-35-14-15)23-16(18)6-3-9-27-23)29-24-17(12-28-32(22)24)25(33)30-19-7-8-21(19)34-2/h3,6,9,11-13,15,19,21,26H,4-5,7-8,10,14H2,1-2H3,(H,30,33)/t15-,19-,21-/m0/s1
InChIKeyRNVHJIXSDFDQKI-ZRCAFCQKSA-N
MW475.55 g/mol
LogP3.05
Rot. Bonds6

About N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3S)-oxan-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-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137449280) has the molecular formula C25H29N7O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3S)-oxan-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-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137449280
Molecular FormulaC25H29N7O3
Molecular Weight475.55 g/mol
Exact Mass475.23
IUPAC NameN-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn([C@H]3CCCOC3)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIInChI=1S/C25H29N7O3/c1-26-22-11-20(18-13-31(15-5-4-10-35-14-15)23-16(18)6-3-9-27-23)29-24-17(12-28-32(22)24)25(33)30-19-7-8-21(19)34-2/h3,6,9,11-13,15,19,21,26H,4-5,7-8,10,14H2,1-2H3,(H,30,33)/t15-,19-,21-/m0/s1
InChIKeyRNVHJIXSDFDQKI-ZRCAFCQKSA-N
XLogP3.05
TPSA107.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3S)-oxan-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-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137449280) is N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3S)-oxan-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-[(3S)-oxan-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-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn([C@H]3CCCOC3)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-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RNVHJIXSDFDQKI-ZRCAFCQKSA-N. The full InChI is InChI=1S/C25H29N7O3/c1-26-22-11-20(18-13-31(15-5-4-10-35-14-15)23-16(18)6-3-9-27-23)29-24-17(12-28-32(22)24)25(33)30-19-7-8-21(19)34-2/h3,6,9,11-13,15,19,21,26H,4-5,7-8,10,14H2,1-2H3,(H,30,33)/t15-,19-,21-/m0/s1.
What are the key properties of N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3S)-oxan-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-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[(3S)-oxan-3-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137449280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).