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

C27H35N9O2 — CID 137450005

IUPACN-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn(CCN3CCN(C)CC3)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIInChI=1S/C27H35N9O2/c1-28-24-15-22(31-26-19(16-30-36(24)26)27(37)32-21-6-7-23(21)38-3)20-17-35(25-18(20)5-4-8-29-25)14-13-34-11-9-33(2)10-12-34/h4-5,8,15-17,21,23,28H,6-7,9-14H2,1-3H3,(H,32,37)/t21-,23-/m0/s1
InChIKeyGCRNXRUWVMXWGS-GMAHTHKFSA-N
MW517.64 g/mol
LogP1.94
Rot. Bonds8

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

N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137450005) has the molecular formula C27H35N9O2 and a molecular weight of 517.64 g/mol. Its IUPAC name is N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137450005
Molecular FormulaC27H35N9O2
Molecular Weight517.64 g/mol
Exact Mass517.29
IUPAC NameN-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2cn(CCN3CCN(C)CC3)c3ncccc23)nc2c(C(=O)N[C@H]3CC[C@@H]3OC)cnn12
InChIInChI=1S/C27H35N9O2/c1-28-24-15-22(31-26-19(16-30-36(24)26)27(37)32-21-6-7-23(21)38-3)20-17-35(25-18(20)5-4-8-29-25)14-13-34-11-9-33(2)10-12-34/h4-5,8,15-17,21,23,28H,6-7,9-14H2,1-3H3,(H,32,37)/t21-,23-/m0/s1
InChIKeyGCRNXRUWVMXWGS-GMAHTHKFSA-N
XLogP1.94
TPSA104.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.64
LogP ≤ 51.94
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-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137450005) is N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]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-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2cn(CCN3CCN(C)CC3)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-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is GCRNXRUWVMXWGS-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H35N9O2/c1-28-24-15-22(31-26-19(16-30-36(24)26)27(37)32-21-6-7-23(21)38-3)20-17-35(25-18(20)5-4-8-29-25)14-13-34-11-9-33(2)10-12-34/h4-5,8,15-17,21,23,28H,6-7,9-14H2,1-3H3,(H,32,37)/t21-,23-/m0/s1.
What are the key properties of N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S,2S)-2-methoxycyclobutyl]-7-(methylamino)-5-[1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 517.64 g/mol, XLogP of 1.94, 8 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-[2-(4-methylpiperazin-1-yl)ethyl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137450005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).