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

C23H26FN9O — CID 137449813

IUPACN-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[3-(4-methylpiperazin-1-yl)pyrrolo[3,2-b]pyridin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-n2cc(N3CCN(C)CC3)c3ncccc32)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12
InChIInChI=1S/C23H26FN9O/c1-25-19-11-20(29-22-14(12-27-33(19)22)23(34)28-16-10-15(16)24)32-13-18(21-17(32)4-3-5-26-21)31-8-6-30(2)7-9-31/h3-5,11-13,15-16,25H,6-10H2,1-2H3,(H,28,34)/t15-,16+/m1/s1
InChIKeyTWDGNFQCUPFWIS-CVEARBPZSA-N
MW463.52 g/mol
LogP1.70
Rot. Bonds5

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

N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[3-(4-methylpiperazin-1-yl)pyrrolo[3,2-b]pyridin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137449813) has the molecular formula C23H26FN9O and a molecular weight of 463.52 g/mol. Its IUPAC name is N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[3-(4-methylpiperazin-1-yl)pyrrolo[3,2-b]pyridin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[3-(4-methylpiperazin-1-yl)pyrrolo[3,2-b]pyridin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137449813
Molecular FormulaC23H26FN9O
Molecular Weight463.52 g/mol
Exact Mass463.22
IUPAC NameN-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[3-(4-methylpiperazin-1-yl)pyrrolo[3,2-b]pyridin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-n2cc(N3CCN(C)CC3)c3ncccc32)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12
InChIInChI=1S/C23H26FN9O/c1-25-19-11-20(29-22-14(12-27-33(19)22)23(34)28-16-10-15(16)24)32-13-18(21-17(32)4-3-5-26-21)31-8-6-30(2)7-9-31/h3-5,11-13,15-16,25H,6-10H2,1-2H3,(H,28,34)/t15-,16+/m1/s1
InChIKeyTWDGNFQCUPFWIS-CVEARBPZSA-N
XLogP1.70
TPSA95.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[3-(4-methylpiperazin-1-yl)pyrrolo[3,2-b]pyridin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[3-(4-methylpiperazin-1-yl)pyrrolo[3,2-b]pyridin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137449813) is N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[3-(4-methylpiperazin-1-yl)pyrrolo[3,2-b]pyridin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[3-(4-methylpiperazin-1-yl)pyrrolo[3,2-b]pyridin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[3-(4-methylpiperazin-1-yl)pyrrolo[3,2-b]pyridin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-n2cc(N3CCN(C)CC3)c3ncccc32)nc2c(C(=O)N[C@H]3C[C@H]3F)cnn12.
What is the InChIKey of N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[3-(4-methylpiperazin-1-yl)pyrrolo[3,2-b]pyridin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is TWDGNFQCUPFWIS-CVEARBPZSA-N. The full InChI is InChI=1S/C23H26FN9O/c1-25-19-11-20(29-22-14(12-27-33(19)22)23(34)28-16-10-15(16)24)32-13-18(21-17(32)4-3-5-26-21)31-8-6-30(2)7-9-31/h3-5,11-13,15-16,25H,6-10H2,1-2H3,(H,28,34)/t15-,16+/m1/s1.
What are the key properties of N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[3-(4-methylpiperazin-1-yl)pyrrolo[3,2-b]pyridin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1S,2R)-2-fluorocyclopropyl]-7-(methylamino)-5-[3-(4-methylpiperazin-1-yl)pyrrolo[3,2-b]pyridin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 463.52 g/mol, XLogP of 1.70, 5 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-[3-(4-methylpiperazin-1-yl)pyrrolo[3,2-b]pyridin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137449813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).