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

C27H32N6O3S — CID 134539968

IUPACN-[(2S)-2-(diethylamino)propyl]-2-[(3S)-oxolan-3-yl]oxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(O[C@H]2CCOC2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C27H32N6O3S/c1-4-32(5-2)18(3)15-28-27(34)19-13-23(30-25(14-19)36-20-9-11-35-17-20)21-16-29-33-10-8-22(31-26(21)33)24-7-6-12-37-24/h6-8,10,12-14,16,18,20H,4-5,9,11,15,17H2,1-3H3,(H,28,34)/t18-,20-/m0/s1
InChIKeyYKKSRQQADRNDHX-ICSRJNTNSA-N
MW520.66 g/mol
LogP4.15
Rot. Bonds10

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

N-[(2S)-2-(diethylamino)propyl]-2-[(3S)-oxolan-3-yl]oxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539968) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[(3S)-oxolan-3-yl]oxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-[(3S)-oxolan-3-yl]oxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539968
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-[(3S)-oxolan-3-yl]oxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(O[C@H]2CCOC2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C27H32N6O3S/c1-4-32(5-2)18(3)15-28-27(34)19-13-23(30-25(14-19)36-20-9-11-35-17-20)21-16-29-33-10-8-22(31-26(21)33)24-7-6-12-37-24/h6-8,10,12-14,16,18,20H,4-5,9,11,15,17H2,1-3H3,(H,28,34)/t18-,20-/m0/s1
InChIKeyYKKSRQQADRNDHX-ICSRJNTNSA-N
XLogP4.15
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(2S)-2-(diethylamino)propyl]-2-[(3S)-oxolan-3-yl]oxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[(3S)-oxolan-3-yl]oxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[(3S)-oxolan-3-yl]oxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539968) is N-[(2S)-2-(diethylamino)propyl]-2-[(3S)-oxolan-3-yl]oxy-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-[(3S)-oxolan-3-yl]oxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-[(3S)-oxolan-3-yl]oxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(O[C@H]2CCOC2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-[(3S)-oxolan-3-yl]oxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is YKKSRQQADRNDHX-ICSRJNTNSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-4-32(5-2)18(3)15-28-27(34)19-13-23(30-25(14-19)36-20-9-11-35-17-20)21-16-29-33-10-8-22(31-26(21)33)24-7-6-12-37-24/h6-8,10,12-14,16,18,20H,4-5,9,11,15,17H2,1-3H3,(H,28,34)/t18-,20-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-[(3S)-oxolan-3-yl]oxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-[(3S)-oxolan-3-yl]oxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 520.66 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diethylamino)propyl]-2-[(3S)-oxolan-3-yl]oxy-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).