N-[(3S)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-piperazin-1-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide

C30H36N10O2S — CID 135306756

About N-[(3S)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-piperazin-1-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide

N-[(3S)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-piperazin-1-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide (PubChem CID 135306756) has the molecular formula C30H36N10O2S and a molecular weight of 600.75 g/mol. Its IUPAC name is N-[(3S)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-piperazin-1-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-piperazin-1-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide
• PubChem CID: 135306756
• Molecular Formula: C30H36N10O2S
• Molecular Weight: 600.75 g/mol
• Exact Mass: 600.27
• IUPAC Name: N-[(3S)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-piperazin-1-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide
• SMILES: O=C(N[C@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1)c1cc2c(N3CCNCC3)[nH]nc2s1
• InChI: InChI=1S/C30H36N10O2S/c41-26(39-16-14-38(15-17-39)23-4-2-21(3-5-23)27-32-7-1-8-33-27)20-37-11-6-22(19-37)34-29(42)25-18-24-28(35-36-30(24)43-25)40-12-9-31-10-13-40/h1-5,7-8,18,22,31H,6,9-17,19-20H2,(H,34,42)(H,35,36)/t22-/m0/s1
• InChIKey: AGXMCFYRKXAWBG-QFIPXVFZSA-N
• XLogP: 1.64
• TPSA: 125.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.75
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-piperazin-1-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide?

The IUPAC name of N-[(3S)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-piperazin-1-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide (CID 135306756) is N-[(3S)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-piperazin-1-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide.

What is the SMILES notation for N-[(3S)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-piperazin-1-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide?

The canonical SMILES for N-[(3S)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-piperazin-1-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide is O=C(N[C@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1)c1cc2c(N3CCNCC3)[nH]nc2s1.

What is the InChIKey of N-[(3S)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-piperazin-1-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide?

The InChIKey is AGXMCFYRKXAWBG-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H36N10O2S/c41-26(39-16-14-38(15-17-39)23-4-2-21(3-5-23)27-32-7-1-8-33-27)20-37-11-6-22(19-37)34-29(42)25-18-24-28(35-36-30(24)43-25)40-12-9-31-10-13-40/h1-5,7-8,18,22,31H,6,9-17,19-20H2,(H,34,42)(H,35,36)/t22-/m0/s1.

What are the key properties of N-[(3S)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-piperazin-1-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide?

N-[(3S)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-piperazin-1-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide has a molecular weight of 600.75 g/mol, XLogP of 1.64, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]-3-piperazin-1-yl-2H-thieno[2,3-c]pyrazole-5-carboxamide is sourced from PubChem (CID 135306756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).