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

C27H31N7O2S — CID 134539437

IUPAC2-(cyclopropanecarbonylamino)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NC(=O)C2CC2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C27H31N7O2S/c1-4-33(5-2)17(3)15-28-26(35)19-13-22(30-24(14-19)32-27(36)18-8-9-18)20-16-29-34-11-10-21(31-25(20)34)23-7-6-12-37-23/h6-7,10-14,16-18H,4-5,8-9,15H2,1-3H3,(H,28,35)(H,30,32,36)/t17-/m0/s1
InChIKeyBYYMJSOQRDGYQF-KRWDZBQOSA-N
MW517.66 g/mol
LogP4.33
Rot. Bonds10

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

2-(cyclopropanecarbonylamino)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539437) has the molecular formula C27H31N7O2S and a molecular weight of 517.66 g/mol. Its IUPAC name is 2-(cyclopropanecarbonylamino)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(cyclopropanecarbonylamino)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539437
Molecular FormulaC27H31N7O2S
Molecular Weight517.66 g/mol
Exact Mass517.23
IUPAC Name2-(cyclopropanecarbonylamino)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NC(=O)C2CC2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C27H31N7O2S/c1-4-33(5-2)17(3)15-28-26(35)19-13-22(30-24(14-19)32-27(36)18-8-9-18)20-16-29-34-11-10-21(31-25(20)34)23-7-6-12-37-23/h6-7,10-14,16-18H,4-5,8-9,15H2,1-3H3,(H,28,35)(H,30,32,36)/t17-/m0/s1
InChIKeyBYYMJSOQRDGYQF-KRWDZBQOSA-N
XLogP4.33
TPSA104.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonylamino)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of 2-(cyclopropanecarbonylamino)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539437) is 2-(cyclopropanecarbonylamino)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-(cyclopropanecarbonylamino)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-(cyclopropanecarbonylamino)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(NC(=O)C2CC2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of 2-(cyclopropanecarbonylamino)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is BYYMJSOQRDGYQF-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H31N7O2S/c1-4-33(5-2)17(3)15-28-26(35)19-13-22(30-24(14-19)32-27(36)18-8-9-18)20-16-29-34-11-10-21(31-25(20)34)23-7-6-12-37-23/h6-7,10-14,16-18H,4-5,8-9,15H2,1-3H3,(H,28,35)(H,30,32,36)/t17-/m0/s1.
What are the key properties of 2-(cyclopropanecarbonylamino)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
2-(cyclopropanecarbonylamino)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 517.66 g/mol, XLogP of 4.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonylamino)-N-[(2S)-2-(diethylamino)propyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).