N-[(2S)-2-(diethylamino)propyl]-2-piperazin-1-yl-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

C27H34N8OS — CID 134540183

IUPACN-[(2S)-2-(diethylamino)propyl]-2-piperazin-1-yl-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCNCC2)c1
InChIInChI=1S/C27H34N8OS/c1-4-33(5-2)19(3)17-29-27(36)20-15-23(31-25(16-20)34-12-9-28-10-13-34)21-18-30-35-11-8-22(32-26(21)35)24-7-6-14-37-24/h6-8,11,14-16,18-19,28H,4-5,9-10,12-13,17H2,1-3H3,(H,29,36)/t19-/m0/s1
InChIKeyPKERCRZUYYIZFQ-IBGZPJMESA-N
MW518.69 g/mol
LogP3.39
Rot. Bonds9

About N-[(2S)-2-(diethylamino)propyl]-2-piperazin-1-yl-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide

N-[(2S)-2-(diethylamino)propyl]-2-piperazin-1-yl-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134540183) has the molecular formula C27H34N8OS and a molecular weight of 518.69 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-piperazin-1-yl-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-piperazin-1-yl-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134540183
Molecular FormulaC27H34N8OS
Molecular Weight518.69 g/mol
Exact Mass518.26
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-piperazin-1-yl-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCNCC2)c1
InChIInChI=1S/C27H34N8OS/c1-4-33(5-2)19(3)17-29-27(36)20-15-23(31-25(16-20)34-12-9-28-10-13-34)21-18-30-35-11-8-22(32-26(21)35)24-7-6-14-37-24/h6-8,11,14-16,18-19,28H,4-5,9-10,12-13,17H2,1-3H3,(H,29,36)/t19-/m0/s1
InChIKeyPKERCRZUYYIZFQ-IBGZPJMESA-N
XLogP3.39
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(thieno[3,2-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide
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7-[5-Methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
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(R)-3-Methyl-7-(5-methyl-2-((1-methyl-1H-pyrazol-5-yl)amino)pyrimidin-4-yl)-2-((6-methylpyridin-2-yl)methyl)-3,4-dihydropyrrolo[1,2-a]pyrazin-1(2H)-one
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-piperazin-1-yl-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-piperazin-1-yl-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134540183) is N-[(2S)-2-(diethylamino)propyl]-2-piperazin-1-yl-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(diethylamino)propyl]-2-piperazin-1-yl-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-piperazin-1-yl-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CCNCC2)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-piperazin-1-yl-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is PKERCRZUYYIZFQ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H34N8OS/c1-4-33(5-2)19(3)17-29-27(36)20-15-23(31-25(16-20)34-12-9-28-10-13-34)21-18-30-35-11-8-22(32-26(21)35)24-7-6-14-37-24/h6-8,11,14-16,18-19,28H,4-5,9-10,12-13,17H2,1-3H3,(H,29,36)/t19-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-piperazin-1-yl-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-piperazin-1-yl-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 518.69 g/mol, XLogP of 3.39, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diethylamino)propyl]-2-piperazin-1-yl-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134540183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).