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

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 Name: 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
• Molecular Formula: C31H40N8O2S
• Molecular Weight: 588.78 g/mol
• Exact Mass: 588.30
• IUPAC Name: 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
• SMILES: CCN(CC)[C@@H](C)CNC(=O)c1cc(NCC2(N3CCCC3)COC2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
• InChI: 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
• InChIKey: IMBXCDYIVJILJR-QFIPXVFZSA-N
• XLogP: 4.26
• TPSA: 99.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.78
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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).