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

C28H35N7O2S — CID 134539618

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(oxan-4-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NC2CCOCC2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C28H35N7O2S/c1-4-34(5-2)19(3)17-29-28(36)20-15-24(32-26(16-20)31-21-9-12-37-13-10-21)22-18-30-35-11-8-23(33-27(22)35)25-7-6-14-38-25/h6-8,11,14-16,18-19,21H,4-5,9-10,12-13,17H2,1-3H3,(H,29,36)(H,31,32)/t19-/m0/s1
InChIKeyLEJBGOAQRBKGMR-IBGZPJMESA-N
MW533.70 g/mol
LogP4.57
Rot. Bonds10

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

N-[(2S)-2-(diethylamino)propyl]-2-(oxan-4-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539618) has the molecular formula C28H35N7O2S and a molecular weight of 533.70 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(oxan-4-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-(oxan-4-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539618
Molecular FormulaC28H35N7O2S
Molecular Weight533.70 g/mol
Exact Mass533.26
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(oxan-4-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NC2CCOCC2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C28H35N7O2S/c1-4-34(5-2)19(3)17-29-28(36)20-15-24(32-26(16-20)31-21-9-12-37-13-10-21)22-18-30-35-11-8-23(33-27(22)35)25-7-6-14-38-25/h6-8,11,14-16,18-19,21H,4-5,9-10,12-13,17H2,1-3H3,(H,29,36)(H,31,32)/t19-/m0/s1
InChIKeyLEJBGOAQRBKGMR-IBGZPJMESA-N
XLogP4.57
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.70
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(oxan-4-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-(oxan-4-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539618) is N-[(2S)-2-(diethylamino)propyl]-2-(oxan-4-ylamino)-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-(oxan-4-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-(oxan-4-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(NC2CCOCC2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(oxan-4-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is LEJBGOAQRBKGMR-IBGZPJMESA-N. The full InChI is InChI=1S/C28H35N7O2S/c1-4-34(5-2)19(3)17-29-28(36)20-15-24(32-26(16-20)31-21-9-12-37-13-10-21)22-18-30-35-11-8-23(33-27(22)35)25-7-6-14-38-25/h6-8,11,14-16,18-19,21H,4-5,9-10,12-13,17H2,1-3H3,(H,29,36)(H,31,32)/t19-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(oxan-4-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(oxan-4-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 533.70 g/mol, XLogP of 4.57, 10 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-(oxan-4-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).