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

C26H29N9OS — CID 134540212

IUPACN-[(2S)-2-(diethylamino)propyl]-2-(1H-imidazol-2-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(Nc2ncc[nH]2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C26H29N9OS/c1-4-34(5-2)17(3)15-29-25(36)18-13-21(31-23(14-18)33-26-27-9-10-28-26)19-16-30-35-11-8-20(32-24(19)35)22-7-6-12-37-22/h6-14,16-17H,4-5,15H2,1-3H3,(H,29,36)(H2,27,28,31,33)/t17-/m0/s1
InChIKeyRHAYJHOMGNJYRP-KRWDZBQOSA-N
MW515.65 g/mol
LogP4.45
Rot. Bonds10

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

N-[(2S)-2-(diethylamino)propyl]-2-(1H-imidazol-2-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134540212) has the molecular formula C26H29N9OS and a molecular weight of 515.65 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-(1H-imidazol-2-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-(1H-imidazol-2-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134540212
Molecular FormulaC26H29N9OS
Molecular Weight515.65 g/mol
Exact Mass515.22
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-(1H-imidazol-2-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(Nc2ncc[nH]2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C26H29N9OS/c1-4-34(5-2)17(3)15-29-25(36)18-13-21(31-23(14-18)33-26-27-9-10-28-26)19-16-30-35-11-8-20(32-24(19)35)22-7-6-12-37-22/h6-14,16-17H,4-5,15H2,1-3H3,(H,29,36)(H2,27,28,31,33)/t17-/m0/s1
InChIKeyRHAYJHOMGNJYRP-KRWDZBQOSA-N
XLogP4.45
TPSA116.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.65
LogP ≤ 54.45
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-imidazol-2-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-(1H-imidazol-2-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134540212) is N-[(2S)-2-(diethylamino)propyl]-2-(1H-imidazol-2-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-(1H-imidazol-2-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-(1H-imidazol-2-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(Nc2ncc[nH]2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-(1H-imidazol-2-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is RHAYJHOMGNJYRP-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29N9OS/c1-4-34(5-2)17(3)15-29-25(36)18-13-21(31-23(14-18)33-26-27-9-10-28-26)19-16-30-35-11-8-20(32-24(19)35)22-7-6-12-37-22/h6-14,16-17H,4-5,15H2,1-3H3,(H,29,36)(H2,27,28,31,33)/t17-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-(1H-imidazol-2-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-(1H-imidazol-2-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 515.65 g/mol, XLogP of 4.45, 10 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-imidazol-2-ylamino)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134540212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).