(4S)-4-(diethylamino)-1-[2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-propanoylazetidin-1-yl]-4-pyridinyl]pentan-1-one

C30H35FN6O2S — CID 159010568

About (4S)-4-(diethylamino)-1-[2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-propanoylazetidin-1-yl]-4-pyridinyl]pentan-1-one

(4S)-4-(diethylamino)-1-[2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-propanoylazetidin-1-yl]-4-pyridinyl]pentan-1-one (PubChem CID 159010568) has the molecular formula C30H35FN6O2S and a molecular weight of 562.72 g/mol. Its IUPAC name is (4S)-4-(diethylamino)-1-[2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-propanoylazetidin-1-yl]-4-pyridinyl]pentan-1-one.

Molecular Properties

• Compound Name: (4S)-4-(diethylamino)-1-[2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-propanoylazetidin-1-yl]-4-pyridinyl]pentan-1-one
• PubChem CID: 159010568
• Molecular Formula: C30H35FN6O2S
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.25
• IUPAC Name: (4S)-4-(diethylamino)-1-[2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-propanoylazetidin-1-yl]-4-pyridinyl]pentan-1-one
• SMILES: CCC(=O)[C@@H]1CCN1c1cc(C(=O)CC[C@H](C)N(CC)CC)cc(-c2cnn3ccc(-c4ccc(F)s4)nc23)n1
• InChI: InChI=1S/C30H35FN6O2S/c1-5-25(38)24-13-14-36(24)29-17-20(26(39)9-8-19(4)35(6-2)7-3)16-23(33-29)21-18-32-37-15-12-22(34-30(21)37)27-10-11-28(31)40-27/h10-12,15-19,24H,5-9,13-14H2,1-4H3/t19-,24-/m0/s1
• InChIKey: JSKWMKCXVPEEOZ-CYFREDJKSA-N
• XLogP: 5.91
• TPSA: 83.70 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(diethylamino)-1-[2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-propanoylazetidin-1-yl]-4-pyridinyl]pentan-1-one?

The IUPAC name of (4S)-4-(diethylamino)-1-[2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-propanoylazetidin-1-yl]-4-pyridinyl]pentan-1-one (CID 159010568) is (4S)-4-(diethylamino)-1-[2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-propanoylazetidin-1-yl]-4-pyridinyl]pentan-1-one.

What is the SMILES notation for (4S)-4-(diethylamino)-1-[2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-propanoylazetidin-1-yl]-4-pyridinyl]pentan-1-one?

The canonical SMILES for (4S)-4-(diethylamino)-1-[2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-propanoylazetidin-1-yl]-4-pyridinyl]pentan-1-one is CCC(=O)[C@@H]1CCN1c1cc(C(=O)CC[C@H](C)N(CC)CC)cc(-c2cnn3ccc(-c4ccc(F)s4)nc23)n1.

What is the InChIKey of (4S)-4-(diethylamino)-1-[2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-propanoylazetidin-1-yl]-4-pyridinyl]pentan-1-one?

The InChIKey is JSKWMKCXVPEEOZ-CYFREDJKSA-N. The full InChI is InChI=1S/C30H35FN6O2S/c1-5-25(38)24-13-14-36(24)29-17-20(26(39)9-8-19(4)35(6-2)7-3)16-23(33-29)21-18-32-37-15-12-22(34-30(21)37)27-10-11-28(31)40-27/h10-12,15-19,24H,5-9,13-14H2,1-4H3/t19-,24-/m0/s1.

What are the key properties of (4S)-4-(diethylamino)-1-[2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-propanoylazetidin-1-yl]-4-pyridinyl]pentan-1-one?

(4S)-4-(diethylamino)-1-[2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-propanoylazetidin-1-yl]-4-pyridinyl]pentan-1-one has a molecular weight of 562.72 g/mol, XLogP of 5.91, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(diethylamino)-1-[2-[5-(5-fluorothiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-6-[(2S)-2-propanoylazetidin-1-yl]-4-pyridinyl]pentan-1-one is sourced from PubChem (CID 159010568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).