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

C27H31N9OS — CID 134539528

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(1H-pyrazol-5-ylmethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NCc2ccn[nH]2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C27H31N9OS/c1-4-35(5-2)18(3)15-29-27(37)19-13-23(32-25(14-19)28-16-20-8-10-30-34-20)21-17-31-36-11-9-22(33-26(21)36)24-7-6-12-38-24/h6-14,17-18H,4-5,15-16H2,1-3H3,(H,28,32)(H,29,37)(H,30,34)/t18-/m0/s1
InChIKeyOTFYDRIGBSVOOQ-SFHVURJKSA-N
MW529.67 g/mol
LogP4.32
Rot. Bonds11

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

N-[(2S)-2-(diethylamino)propyl]-2-(1H-pyrazol-5-ylmethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539528) has the molecular formula C27H31N9OS and a molecular weight of 529.67 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(1H-pyrazol-5-ylmethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-(1H-pyrazol-5-ylmethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539528
Molecular FormulaC27H31N9OS
Molecular Weight529.67 g/mol
Exact Mass529.24
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(1H-pyrazol-5-ylmethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NCc2ccn[nH]2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C27H31N9OS/c1-4-35(5-2)18(3)15-29-27(37)19-13-23(32-25(14-19)28-16-20-8-10-30-34-20)21-17-31-36-11-9-22(33-26(21)36)24-7-6-12-38-24/h6-14,17-18H,4-5,15-16H2,1-3H3,(H,28,32)(H,29,37)(H,30,34)/t18-/m0/s1
InChIKeyOTFYDRIGBSVOOQ-SFHVURJKSA-N
XLogP4.32
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(1H-pyrazol-5-ylmethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(1H-pyrazol-5-ylmethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539528) is N-[(2S)-2-(diethylamino)propyl]-2-(1H-pyrazol-5-ylmethylamino)-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-(1H-pyrazol-5-ylmethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-(1H-pyrazol-5-ylmethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(NCc2ccn[nH]2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(1H-pyrazol-5-ylmethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is OTFYDRIGBSVOOQ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H31N9OS/c1-4-35(5-2)18(3)15-29-27(37)19-13-23(32-25(14-19)28-16-20-8-10-30-34-20)21-17-31-36-11-9-22(33-26(21)36)24-7-6-12-38-24/h6-14,17-18H,4-5,15-16H2,1-3H3,(H,28,32)(H,29,37)(H,30,34)/t18-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(1H-pyrazol-5-ylmethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(1H-pyrazol-5-ylmethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 529.67 g/mol, XLogP of 4.32, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diethylamino)propyl]-2-(1H-pyrazol-5-ylmethylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).