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

C25H30FN9O — CID 137449874

IUPACN-[(1S,2R)-2-fluorocyclopropyl]-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]3C[C@H]3F)cnn12
InChIInChI=1S/C25H30FN9O/c1-27-22-13-20(30-24-17(14-29-35(22)24)25(36)31-21-12-19(21)26)18-15-34(23-16(18)4-3-5-28-23)11-10-33-8-6-32(2)7-9-33/h3-5,13-15,19,21,27H,6-12H2,1-2H3,(H,31,36)/t19-,21+/m1/s1
InChIKeyRXUVHEYPPQPMCN-CTNGQTDRSA-N
MW491.58 g/mol
LogP1.88
Rot. Bonds7

About N-[(1S,2R)-2-fluorocyclopropyl]-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,2R)-2-fluorocyclopropyl]-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 137449874) has the molecular formula C25H30FN9O and a molecular weight of 491.58 g/mol. Its IUPAC name is N-[(1S,2R)-2-fluorocyclopropyl]-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,2R)-2-fluorocyclopropyl]-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 CID137449874
Molecular FormulaC25H30FN9O
Molecular Weight491.58 g/mol
Exact Mass491.26
IUPAC NameN-[(1S,2R)-2-fluorocyclopropyl]-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]3C[C@H]3F)cnn12
InChIInChI=1S/C25H30FN9O/c1-27-22-13-20(30-24-17(14-29-35(22)24)25(36)31-21-12-19(21)26)18-15-34(23-16(18)4-3-5-28-23)11-10-33-8-6-32(2)7-9-33/h3-5,13-15,19,21,27H,6-12H2,1-2H3,(H,31,36)/t19-,21+/m1/s1
InChIKeyRXUVHEYPPQPMCN-CTNGQTDRSA-N
XLogP1.88
TPSA95.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-fluorocyclopropyl]-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,2R)-2-fluorocyclopropyl]-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 137449874) is N-[(1S,2R)-2-fluorocyclopropyl]-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,2R)-2-fluorocyclopropyl]-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,2R)-2-fluorocyclopropyl]-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]3C[C@H]3F)cnn12.
What is the InChIKey of N-[(1S,2R)-2-fluorocyclopropyl]-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 RXUVHEYPPQPMCN-CTNGQTDRSA-N. The full InChI is InChI=1S/C25H30FN9O/c1-27-22-13-20(30-24-17(14-29-35(22)24)25(36)31-21-12-19(21)26)18-15-34(23-16(18)4-3-5-28-23)11-10-33-8-6-32(2)7-9-33/h3-5,13-15,19,21,27H,6-12H2,1-2H3,(H,31,36)/t19-,21+/m1/s1.
What are the key properties of N-[(1S,2R)-2-fluorocyclopropyl]-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,2R)-2-fluorocyclopropyl]-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 491.58 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-fluorocyclopropyl]-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 137449874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).