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

C21H21FN8O2 — CID 137449905

IUPACN-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-[1-[(3R)-oxolan-3-yl]pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2nn([C@@H]3CCOC3)c3ncccc23)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C21H21FN8O2/c1-23-17-8-16(26-20-13(9-25-30(17)20)21(31)27-15-7-14(15)22)18-12-3-2-5-24-19(12)29(28-18)11-4-6-32-10-11/h2-3,5,8-9,11,14-15,23H,4,6-7,10H2,1H3,(H,27,31)/t11-,14+,15-/m1/s1
InChIKeyZGKVFRFDDUSZBH-BYCMXARLSA-N
MW436.45 g/mol
LogP1.98
Rot. Bonds5

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

N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-[1-[(3R)-oxolan-3-yl]pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 137449905) has the molecular formula C21H21FN8O2 and a molecular weight of 436.45 g/mol. Its IUPAC name is N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-[1-[(3R)-oxolan-3-yl]pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-[1-[(3R)-oxolan-3-yl]pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID137449905
Molecular FormulaC21H21FN8O2
Molecular Weight436.45 g/mol
Exact Mass436.18
IUPAC NameN-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-[1-[(3R)-oxolan-3-yl]pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCNc1cc(-c2nn([C@@H]3CCOC3)c3ncccc23)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12
InChIInChI=1S/C21H21FN8O2/c1-23-17-8-16(26-20-13(9-25-30(17)20)21(31)27-15-7-14(15)22)18-12-3-2-5-24-19(12)29(28-18)11-4-6-32-10-11/h2-3,5,8-9,11,14-15,23H,4,6-7,10H2,1H3,(H,27,31)/t11-,14+,15-/m1/s1
InChIKeyZGKVFRFDDUSZBH-BYCMXARLSA-N
XLogP1.98
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-[1-[(3R)-oxolan-3-yl]pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-[1-[(3R)-oxolan-3-yl]pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 137449905) is N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-[1-[(3R)-oxolan-3-yl]pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-[1-[(3R)-oxolan-3-yl]pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-[1-[(3R)-oxolan-3-yl]pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CNc1cc(-c2nn([C@@H]3CCOC3)c3ncccc23)nc2c(C(=O)N[C@@H]3C[C@@H]3F)cnn12.
What is the InChIKey of N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-[1-[(3R)-oxolan-3-yl]pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZGKVFRFDDUSZBH-BYCMXARLSA-N. The full InChI is InChI=1S/C21H21FN8O2/c1-23-17-8-16(26-20-13(9-25-30(17)20)21(31)27-15-7-14(15)22)18-12-3-2-5-24-19(12)29(28-18)11-4-6-32-10-11/h2-3,5,8-9,11,14-15,23H,4,6-7,10H2,1H3,(H,27,31)/t11-,14+,15-/m1/s1.
What are the key properties of N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-[1-[(3R)-oxolan-3-yl]pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-[1-[(3R)-oxolan-3-yl]pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 436.45 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-fluorocyclopropyl]-7-(methylamino)-5-[1-[(3R)-oxolan-3-yl]pyrazolo[5,4-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 137449905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).