(7S)-7-[1-[4-(dimethylamino)but-2-ynoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H34N6O3 — CID 136970120

IUPAC(7S)-7-[1-[4-(dimethylamino)but-2-ynoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)CC#CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIInChI=1S/C30H34N6O3/c1-34(2)18-6-9-26(37)35-19-15-21(16-20-35)25-14-17-32-30-27(29(31)38)28(33-36(25)30)22-10-12-24(13-11-22)39-23-7-4-3-5-8-23/h3-5,7-8,10-13,21,25,32H,14-20H2,1-2H3,(H2,31,38)/t25-/m0/s1
InChIKeyBARNJOKJZIDSCL-VWLOTQADSA-N
MW526.64 g/mol
LogP3.60
Rot. Bonds6

About (7S)-7-[1-[4-(dimethylamino)but-2-ynoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

(7S)-7-[1-[4-(dimethylamino)but-2-ynoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 136970120) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is (7S)-7-[1-[4-(dimethylamino)but-2-ynoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name(7S)-7-[1-[4-(dimethylamino)but-2-ynoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID136970120
Molecular FormulaC30H34N6O3
Molecular Weight526.64 g/mol
Exact Mass526.27
IUPAC Name(7S)-7-[1-[4-(dimethylamino)but-2-ynoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCN(C)CC#CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1
InChIInChI=1S/C30H34N6O3/c1-34(2)18-6-9-26(37)35-19-15-21(16-20-35)25-14-17-32-30-27(29(31)38)28(33-36(25)30)22-10-12-24(13-11-22)39-23-7-4-3-5-8-23/h3-5,7-8,10-13,21,25,32H,14-20H2,1-2H3,(H2,31,38)/t25-/m0/s1
InChIKeyBARNJOKJZIDSCL-VWLOTQADSA-N
XLogP3.60
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-(dimethylamino)but-2-ynoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of (7S)-7-[1-[4-(dimethylamino)but-2-ynoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 136970120) is (7S)-7-[1-[4-(dimethylamino)but-2-ynoyl]piperidin-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-[4-(dimethylamino)but-2-ynoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for (7S)-7-[1-[4-(dimethylamino)but-2-ynoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)CC#CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1.
What is the InChIKey of (7S)-7-[1-[4-(dimethylamino)but-2-ynoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is BARNJOKJZIDSCL-VWLOTQADSA-N. The full InChI is InChI=1S/C30H34N6O3/c1-34(2)18-6-9-26(37)35-19-15-21(16-20-35)25-14-17-32-30-27(29(31)38)28(33-36(25)30)22-10-12-24(13-11-22)39-23-7-4-3-5-8-23/h3-5,7-8,10-13,21,25,32H,14-20H2,1-2H3,(H2,31,38)/t25-/m0/s1.
What are the key properties of (7S)-7-[1-[4-(dimethylamino)but-2-ynoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?
(7S)-7-[1-[4-(dimethylamino)but-2-ynoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 526.64 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-[1-[4-(dimethylamino)but-2-ynoyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 136970120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).