1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(methylamino)-2-nitroso-4-thiophen-2-ylbutan-1-one

C25H34N8O2S — CID 130205456

About 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(methylamino)-2-nitroso-4-thiophen-2-ylbutan-1-one

1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(methylamino)-2-nitroso-4-thiophen-2-ylbutan-1-one (PubChem CID 130205456) has the molecular formula C25H34N8O2S and a molecular weight of 510.67 g/mol. Its IUPAC name is 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(methylamino)-2-nitroso-4-thiophen-2-ylbutan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(methylamino)-2-nitroso-4-thiophen-2-ylbutan-1-one
• PubChem CID: 130205456
• Molecular Formula: C25H34N8O2S
• Molecular Weight: 510.67 g/mol
• Exact Mass: 510.25
• IUPAC Name: 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(methylamino)-2-nitroso-4-thiophen-2-ylbutan-1-one
• SMILES: CNC(CC(N=O)C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1)c1cccs1
• InChI: InChI=1S/C25H34N8O2S/c1-16-14-33-23(28-24(16)31-10-8-17(26)15-31)13-18(29-33)21-6-3-4-9-32(21)25(34)20(30-35)12-19(27-2)22-7-5-11-36-22/h5,7,11,13-14,17,19-21,27H,3-4,6,8-10,12,15,26H2,1-2H3/t17-,19?,20?,21-/m0/s1
• InChIKey: GJTFQRYGNYGPNK-RLHVNXBHSA-N
• XLogP: 3.18
• TPSA: 121.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.67
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(methylamino)-2-nitroso-4-thiophen-2-ylbutan-1-one?

The IUPAC name of 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(methylamino)-2-nitroso-4-thiophen-2-ylbutan-1-one (CID 130205456) is 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(methylamino)-2-nitroso-4-thiophen-2-ylbutan-1-one.

What is the SMILES notation for 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(methylamino)-2-nitroso-4-thiophen-2-ylbutan-1-one?

The canonical SMILES for 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(methylamino)-2-nitroso-4-thiophen-2-ylbutan-1-one is CNC(CC(N=O)C(=O)N1CCCC[C@H]1c1cc2nc(N3CC[C@H](N)C3)c(C)cn2n1)c1cccs1.

What is the InChIKey of 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(methylamino)-2-nitroso-4-thiophen-2-ylbutan-1-one?

The InChIKey is GJTFQRYGNYGPNK-RLHVNXBHSA-N. The full InChI is InChI=1S/C25H34N8O2S/c1-16-14-33-23(28-24(16)31-10-8-17(26)15-31)13-18(29-33)21-6-3-4-9-32(21)25(34)20(30-35)12-19(27-2)22-7-5-11-36-22/h5,7,11,13-14,17,19-21,27H,3-4,6,8-10,12,15,26H2,1-2H3/t17-,19?,20?,21-/m0/s1.

What are the key properties of 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(methylamino)-2-nitroso-4-thiophen-2-ylbutan-1-one?

1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(methylamino)-2-nitroso-4-thiophen-2-ylbutan-1-one has a molecular weight of 510.67 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-4-(methylamino)-2-nitroso-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 130205456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).