N-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-2-methylpropanamide

C28H34N6O2S — CID 157404362

About N-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-2-methylpropanamide

N-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-2-methylpropanamide (PubChem CID 157404362) has the molecular formula C28H34N6O2S and a molecular weight of 518.69 g/mol. Its IUPAC name is N-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-2-methylpropanamide
• PubChem CID: 157404362
• Molecular Formula: C28H34N6O2S
• Molecular Weight: 518.69 g/mol
• Exact Mass: 518.25
• IUPAC Name: N-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-2-methylpropanamide
• SMILES: CCN(CC)[C@@H](C)CCC(=O)c1cc(NC(=O)C(C)C)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
• InChI: InChI=1S/C28H34N6O2S/c1-6-33(7-2)19(5)10-11-24(35)20-15-23(30-26(16-20)32-28(36)18(3)4)21-17-29-34-13-12-22(31-27(21)34)25-9-8-14-37-25/h8-9,12-19H,6-7,10-11H2,1-5H3,(H,30,32,36)/t19-/m0/s1
• InChIKey: BNNVRCHBALKSEQ-IBGZPJMESA-N
• XLogP: 5.81
• TPSA: 92.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.69
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-2-methylpropanamide?

The IUPAC name of N-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-2-methylpropanamide (CID 157404362) is N-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-2-methylpropanamide.

What is the SMILES notation for N-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-2-methylpropanamide?

The canonical SMILES for N-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-2-methylpropanamide is CCN(CC)[C@@H](C)CCC(=O)c1cc(NC(=O)C(C)C)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.

What is the InChIKey of N-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-2-methylpropanamide?

The InChIKey is BNNVRCHBALKSEQ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H34N6O2S/c1-6-33(7-2)19(5)10-11-24(35)20-15-23(30-26(16-20)32-28(36)18(3)4)21-17-29-34-13-12-22(31-27(21)34)25-9-8-14-37-25/h8-9,12-19H,6-7,10-11H2,1-5H3,(H,30,32,36)/t19-/m0/s1.

What are the key properties of N-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-2-methylpropanamide?

N-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-2-methylpropanamide has a molecular weight of 518.69 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4S)-4-(diethylamino)pentanoyl]-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-2-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 157404362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).