(7S)-7-(1-hex-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H33N5O3 — CID 136970123

IUPAC(7S)-7-(1-hex-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCC#CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIInChI=1S/C30H33N5O3/c1-2-3-5-10-26(36)34-19-16-21(17-20-34)25-15-18-32-30-27(29(31)37)28(33-35(25)30)22-11-13-24(14-12-22)38-23-8-6-4-7-9-23/h4,6-9,11-14,21,25,32H,2-3,15-20H2,1H3,(H2,31,37)/t25-/m0/s1
InChIKeyARLRKFFHPFWZFR-VWLOTQADSA-N
MW511.63 g/mol
LogP4.84
Rot. Bonds6

About (7S)-7-(1-hex-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(7S)-7-(1-hex-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136970123) has the molecular formula C30H33N5O3 and a molecular weight of 511.63 g/mol. Its IUPAC name is (7S)-7-(1-hex-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(7S)-7-(1-hex-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136970123
Molecular FormulaC30H33N5O3
Molecular Weight511.63 g/mol
Exact Mass511.26
IUPAC Name(7S)-7-(1-hex-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCCCC#CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIInChI=1S/C30H33N5O3/c1-2-3-5-10-26(36)34-19-16-21(17-20-34)25-15-18-32-30-27(29(31)37)28(33-35(25)30)22-11-13-24(14-12-22)38-23-8-6-4-7-9-23/h4,6-9,11-14,21,25,32H,2-3,15-20H2,1H3,(H2,31,37)/t25-/m0/s1
InChIKeyARLRKFFHPFWZFR-VWLOTQADSA-N
XLogP4.84
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.63
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-(1-hex-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (7S)-7-(1-hex-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136970123) is (7S)-7-(1-hex-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for (7S)-7-(1-hex-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (7S)-7-(1-hex-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CCCC#CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1.
What is the InChIKey of (7S)-7-(1-hex-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ARLRKFFHPFWZFR-VWLOTQADSA-N. The full InChI is InChI=1S/C30H33N5O3/c1-2-3-5-10-26(36)34-19-16-21(17-20-34)25-15-18-32-30-27(29(31)37)28(33-35(25)30)22-11-13-24(14-12-22)38-23-8-6-4-7-9-23/h4,6-9,11-14,21,25,32H,2-3,15-20H2,1H3,(H2,31,37)/t25-/m0/s1.
What are the key properties of (7S)-7-(1-hex-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(7S)-7-(1-hex-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 511.63 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(1-hex-2-ynoylpiperidin-4-yl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136970123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).