3-amino-N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide

C30H33FN10O2 — CID 71136337

IUPAC3-amino-N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide
SMILESCC[C@H](CCc1nc2c(-c3ccc(-c4ccc(OC)c(F)c4)nc3)cnn2c(N)c1C1CC1)N(C)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C30H33FN10O2/c1-4-19(40(2)29(42)27-37-30(33)39-38-27)9-11-23-25(16-5-6-16)26(32)41-28(36-23)20(15-35-41)18-7-10-22(34-14-18)17-8-12-24(43-3)21(31)13-17/h7-8,10,12-16,19H,4-6,9,11,32H2,1-3H3,(H3,33,37,38,39)/t19-/m1/s1
InChIKeyWECAEEVNKAEJHW-LJQANCHMSA-N
MW584.66 g/mol
LogP4.25
Rot. Bonds10

About 3-amino-N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide

3-amino-N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide (PubChem CID 71136337) has the molecular formula C30H33FN10O2 and a molecular weight of 584.66 g/mol. Its IUPAC name is 3-amino-N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide
PubChem CID71136337
Molecular FormulaC30H33FN10O2
Molecular Weight584.66 g/mol
Exact Mass584.28
IUPAC Name3-amino-N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide
SMILESCC[C@H](CCc1nc2c(-c3ccc(-c4ccc(OC)c(F)c4)nc3)cnn2c(N)c1C1CC1)N(C)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C30H33FN10O2/c1-4-19(40(2)29(42)27-37-30(33)39-38-27)9-11-23-25(16-5-6-16)26(32)41-28(36-23)20(15-35-41)18-7-10-22(34-14-18)17-8-12-24(43-3)21(31)13-17/h7-8,10,12-16,19H,4-6,9,11,32H2,1-3H3,(H3,33,37,38,39)/t19-/m1/s1
InChIKeyWECAEEVNKAEJHW-LJQANCHMSA-N
XLogP4.25
TPSA166.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide (CID 71136337) is 3-amino-N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide is CC[C@H](CCc1nc2c(-c3ccc(-c4ccc(OC)c(F)c4)nc3)cnn2c(N)c1C1CC1)N(C)C(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-amino-N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is WECAEEVNKAEJHW-LJQANCHMSA-N. The full InChI is InChI=1S/C30H33FN10O2/c1-4-19(40(2)29(42)27-37-30(33)39-38-27)9-11-23-25(16-5-6-16)26(32)41-28(36-23)20(15-35-41)18-7-10-22(34-14-18)17-8-12-24(43-3)21(31)13-17/h7-8,10,12-16,19H,4-6,9,11,32H2,1-3H3,(H3,33,37,38,39)/t19-/m1/s1.
What are the key properties of 3-amino-N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 584.66 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3R)-1-[7-amino-6-cyclopropyl-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-methyl-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 71136337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).