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

C31H40N8O2S — CID 134539525

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[(2S)-2-(diethylamino)propyl]-2-[(3-pyrrolidin-1-yloxetan-3-yl)methylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NCC2(N3CCCC3)COC2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C31H40N8O2S/c1-4-37(5-2)22(3)17-32-30(40)23-15-26(24-18-34-39-13-10-25(36-29(24)39)27-9-8-14-42-27)35-28(16-23)33-19-31(20-41-21-31)38-11-6-7-12-38/h8-10,13-16,18,22H,4-7,11-12,17,19-21H2,1-3H3,(H,32,40)(H,33,35)/t22-/m0/s1
InChIKeyIMBXCDYIVJILJR-QFIPXVFZSA-N
MW588.78 g/mol
LogP4.26
Rot. Bonds12

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

N-[(2S)-2-(diethylamino)propyl]-2-[(3-pyrrolidin-1-yloxetan-3-yl)methylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (PubChem CID 134539525) has the molecular formula C31H40N8O2S and a molecular weight of 588.78 g/mol. Its IUPAC name is N-[(2S)-2-(diethylamino)propyl]-2-[(3-pyrrolidin-1-yloxetan-3-yl)methylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(diethylamino)propyl]-2-[(3-pyrrolidin-1-yloxetan-3-yl)methylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
PubChem CID134539525
Molecular FormulaC31H40N8O2S
Molecular Weight588.78 g/mol
Exact Mass588.30
IUPAC NameN-[(2S)-2-(diethylamino)propyl]-2-[(3-pyrrolidin-1-yloxetan-3-yl)methylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide
SMILESCCN(CC)[C@@H](C)CNC(=O)c1cc(NCC2(N3CCCC3)COC2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
InChIInChI=1S/C31H40N8O2S/c1-4-37(5-2)22(3)17-32-30(40)23-15-26(24-18-34-39-13-10-25(36-29(24)39)27-9-8-14-42-27)35-28(16-23)33-19-31(20-41-21-31)38-11-6-7-12-38/h8-10,13-16,18,22H,4-7,11-12,17,19-21H2,1-3H3,(H,32,40)(H,33,35)/t22-/m0/s1
InChIKeyIMBXCDYIVJILJR-QFIPXVFZSA-N
XLogP4.26
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.78
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[(2S)-2-(diethylamino)propyl]-2-[(3-pyrrolidin-1-yloxetan-3-yl)methylamino]-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-[(3-pyrrolidin-1-yloxetan-3-yl)methylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The IUPAC name of N-[(2S)-2-(diethylamino)propyl]-2-[(3-pyrrolidin-1-yloxetan-3-yl)methylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide (CID 134539525) is N-[(2S)-2-(diethylamino)propyl]-2-[(3-pyrrolidin-1-yloxetan-3-yl)methylamino]-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-[(3-pyrrolidin-1-yloxetan-3-yl)methylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(diethylamino)propyl]-2-[(3-pyrrolidin-1-yloxetan-3-yl)methylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is CCN(CC)[C@@H](C)CNC(=O)c1cc(NCC2(N3CCCC3)COC2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.
What is the InChIKey of N-[(2S)-2-(diethylamino)propyl]-2-[(3-pyrrolidin-1-yloxetan-3-yl)methylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
The InChIKey is IMBXCDYIVJILJR-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H40N8O2S/c1-4-37(5-2)22(3)17-32-30(40)23-15-26(24-18-34-39-13-10-25(36-29(24)39)27-9-8-14-42-27)35-28(16-23)33-19-31(20-41-21-31)38-11-6-7-12-38/h8-10,13-16,18,22H,4-7,11-12,17,19-21H2,1-3H3,(H,32,40)(H,33,35)/t22-/m0/s1.
What are the key properties of N-[(2S)-2-(diethylamino)propyl]-2-[(3-pyrrolidin-1-yloxetan-3-yl)methylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide?
N-[(2S)-2-(diethylamino)propyl]-2-[(3-pyrrolidin-1-yloxetan-3-yl)methylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide has a molecular weight of 588.78 g/mol, XLogP of 4.26, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(diethylamino)propyl]-2-[(3-pyrrolidin-1-yloxetan-3-yl)methylamino]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)pyridine-4-carboxamide is sourced from PubChem (CID 134539525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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