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

C27H29N7OS — CID 158109927

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

(4S)-4-(diethylamino)-1-[2-(1H-pyrazol-4-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one (PubChem CID 158109927) has the molecular formula C27H29N7OS and a molecular weight of 499.64 g/mol. Its IUPAC name is (4S)-4-(diethylamino)-1-[2-(1H-pyrazol-4-yl)-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-(1H-pyrazol-4-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one
• PubChem CID: 158109927
• Molecular Formula: C27H29N7OS
• Molecular Weight: 499.64 g/mol
• Exact Mass: 499.22
• IUPAC Name: (4S)-4-(diethylamino)-1-[2-(1H-pyrazol-4-yl)-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(-c2cn[nH]c2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
• InChI: InChI=1S/C27H29N7OS/c1-4-33(5-2)18(3)8-9-25(35)19-13-23(20-15-28-29-16-20)31-24(14-19)21-17-30-34-11-10-22(32-27(21)34)26-7-6-12-36-26/h6-7,10-18H,4-5,8-9H2,1-3H3,(H,28,29)/t18-/m0/s1
• InChIKey: FQHLRCALGQTYQI-SFHVURJKSA-N
• XLogP: 5.60
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.64
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(diethylamino)-1-[2-(1H-pyrazol-4-yl)-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-(1H-pyrazol-4-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one (CID 158109927) is (4S)-4-(diethylamino)-1-[2-(1H-pyrazol-4-yl)-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-(1H-pyrazol-4-yl)-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-(1H-pyrazol-4-yl)-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(-c2cn[nH]c2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1.

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

The InChIKey is FQHLRCALGQTYQI-SFHVURJKSA-N. The full InChI is InChI=1S/C27H29N7OS/c1-4-33(5-2)18(3)8-9-25(35)19-13-23(20-15-28-29-16-20)31-24(14-19)21-17-30-34-11-10-22(32-27(21)34)26-7-6-12-36-26/h6-7,10-18H,4-5,8-9H2,1-3H3,(H,28,29)/t18-/m0/s1.

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

(4S)-4-(diethylamino)-1-[2-(1H-pyrazol-4-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one has a molecular weight of 499.64 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(diethylamino)-1-[2-(1H-pyrazol-4-yl)-6-(5-thiophen-2-ylpyrazolo[1,5-a]pyrimidin-3-yl)-4-pyridinyl]pentan-1-one is sourced from PubChem (CID 158109927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).