(4S)-4-(diethylamino)-1-[2-(2-hydroxy-2-methylpropoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one

C28H35N5O3S — CID 161283088

About (4S)-4-(diethylamino)-1-[2-(2-hydroxy-2-methylpropoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one

(4S)-4-(diethylamino)-1-[2-(2-hydroxy-2-methylpropoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one (PubChem CID 161283088) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is (4S)-4-(diethylamino)-1-[2-(2-hydroxy-2-methylpropoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one.

Molecular Properties

• Compound Name: (4S)-4-(diethylamino)-1-[2-(2-hydroxy-2-methylpropoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
• PubChem CID: 161283088
• Molecular Formula: C28H35N5O3S
• Molecular Weight: 521.69 g/mol
• Exact Mass: 521.25
• IUPAC Name: (4S)-4-(diethylamino)-1-[2-(2-hydroxy-2-methylpropoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
• SMILES: CCN(CC)[C@@H](C)CCC(=O)c1cc(OCC(C)(C)O)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
• InChI: InChI=1S/C28H35N5O3S/c1-6-32(7-2)19(3)10-11-24(34)20-15-23(30-26(16-20)36-18-28(4,5)35)21-17-29-33-13-12-22(31-27(21)33)25-9-8-14-37-25/h8-9,12-17,19,35H,6-7,10-11,18H2,1-5H3/t19-/m0/s1
• InChIKey: VFISNJUOCDGOSI-IBGZPJMESA-N
• XLogP: 5.36
• TPSA: 92.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.69
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(diethylamino)-1-[2-(2-hydroxy-2-methylpropoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one?

The IUPAC name of (4S)-4-(diethylamino)-1-[2-(2-hydroxy-2-methylpropoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one (CID 161283088) is (4S)-4-(diethylamino)-1-[2-(2-hydroxy-2-methylpropoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one.

What is the SMILES notation for (4S)-4-(diethylamino)-1-[2-(2-hydroxy-2-methylpropoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one?

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

What is the InChIKey of (4S)-4-(diethylamino)-1-[2-(2-hydroxy-2-methylpropoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one?

The InChIKey is VFISNJUOCDGOSI-IBGZPJMESA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-6-32(7-2)19(3)10-11-24(34)20-15-23(30-26(16-20)36-18-28(4,5)35)21-17-29-33-13-12-22(31-27(21)33)25-9-8-14-37-25/h8-9,12-17,19,35H,6-7,10-11,18H2,1-5H3/t19-/m0/s1.

What are the key properties of (4S)-4-(diethylamino)-1-[2-(2-hydroxy-2-methylpropoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one?

(4S)-4-(diethylamino)-1-[2-(2-hydroxy-2-methylpropoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one has a molecular weight of 521.69 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(diethylamino)-1-[2-(2-hydroxy-2-methylpropoxy)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one is sourced from PubChem (CID 161283088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).