2,7-dimethyl-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

C25H31N7O3S — CID 74225289

IUPAC2,7-dimethyl-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1cc2ncc(C(=O)NC3(C(=O)N4CCCN(C(=O)c5cccs5)CC4)CCNCC3)c(C)n2n1
InChIInChI=1S/C25H31N7O3S/c1-17-15-21-27-16-19(18(2)32(21)29-17)22(33)28-25(6-8-26-9-7-25)24(35)31-11-4-10-30(12-13-31)23(34)20-5-3-14-36-20/h3,5,14-16,26H,4,6-13H2,1-2H3,(H,28,33)
InChIKeyVLIHTBBEEOFZOG-UHFFFAOYSA-N
MW509.64 g/mol
LogP1.63
Rot. Bonds4

About 2,7-dimethyl-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide

2,7-dimethyl-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 74225289) has the molecular formula C25H31N7O3S and a molecular weight of 509.64 g/mol. Its IUPAC name is 2,7-dimethyl-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2,7-dimethyl-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID74225289
Molecular FormulaC25H31N7O3S
Molecular Weight509.64 g/mol
Exact Mass509.22
IUPAC Name2,7-dimethyl-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1cc2ncc(C(=O)NC3(C(=O)N4CCCN(C(=O)c5cccs5)CC4)CCNCC3)c(C)n2n1
InChIInChI=1S/C25H31N7O3S/c1-17-15-21-27-16-19(18(2)32(21)29-17)22(33)28-25(6-8-26-9-7-25)24(35)31-11-4-10-30(12-13-31)23(34)20-5-3-14-36-20/h3,5,14-16,26H,4,6-13H2,1-2H3,(H,28,33)
InChIKeyVLIHTBBEEOFZOG-UHFFFAOYSA-N
XLogP1.63
TPSA111.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,7-dimethyl-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Related Compounds

2-(5-bromo-3-pyridinyl)-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]acetamide
CID 3410801
[4-(3-methylpyrrolidine-3-carbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 63141844
N-[1-(hydroxymethyl)cyclopropyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 115877516
ethane;piperazin-1-yl(thiophen-2-yl)methanone
CID 142187928
(2-methylphenyl)-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798106
N-methyl-4-(thiophene-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 97212820
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 65466438
(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 24641599
N-butan-2-yl-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 60714205
thiophen-2-yl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 29023726
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
3-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]pyrazine-2-carboxylic acid
CID 2810886

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 2,7-dimethyl-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 74225289) is 2,7-dimethyl-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 2,7-dimethyl-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 2,7-dimethyl-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide is Cc1cc2ncc(C(=O)NC3(C(=O)N4CCCN(C(=O)c5cccs5)CC4)CCNCC3)c(C)n2n1.
What is the InChIKey of 2,7-dimethyl-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is VLIHTBBEEOFZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3S/c1-17-15-21-27-16-19(18(2)32(21)29-17)22(33)28-25(6-8-26-9-7-25)24(35)31-11-4-10-30(12-13-31)23(34)20-5-3-14-36-20/h3,5,14-16,26H,4,6-13H2,1-2H3,(H,28,33).
What are the key properties of 2,7-dimethyl-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide?
2,7-dimethyl-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 509.64 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-N-[4-[4-(thiophene-2-carbonyl)-1,4-diazepane-1-carbonyl]piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 74225289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).