[(1R,3S)-3-[[5-[4-[(6-cyanoindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C25H24N6O4S2 — CID 139354265

About [(1R,3S)-3-[[5-[4-[(6-cyanoindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R,3S)-3-[[5-[4-[(6-cyanoindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 139354265) has the molecular formula C25H24N6O4S2 and a molecular weight of 536.64 g/mol. Its IUPAC name is [(1R,3S)-3-[[5-[4-[(6-cyanoindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,3S)-3-[[5-[4-[(6-cyanoindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• PubChem CID: 139354265
• Molecular Formula: C25H24N6O4S2
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.13
• IUPAC Name: [(1R,3S)-3-[[5-[4-[(6-cyanoindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
• SMILES: N#Cc1ccc2ccn(Cc3csc(C(=O)c4cncnc4N[C@H]4CC[C@@H](COS(N)(=O)=O)C4)c3)c2c1
• InChI: InChI=1S/C25H24N6O4S2/c26-10-16-1-3-19-5-6-31(22(19)8-16)12-18-9-23(36-14-18)24(32)21-11-28-15-29-25(21)30-20-4-2-17(7-20)13-35-37(27,33)34/h1,3,5-6,8-9,11,14-15,17,20H,2,4,7,12-13H2,(H2,27,33,34)(H,28,29,30)/t17-,20+/m1/s1
• InChIKey: YGKGYUSRRJMOFK-XLIONFOSSA-N
• XLogP: 3.44
• TPSA: 152.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[[5-[4-[(6-cyanoindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,3S)-3-[[5-[4-[(6-cyanoindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 139354265) is [(1R,3S)-3-[[5-[4-[(6-cyanoindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,3S)-3-[[5-[4-[(6-cyanoindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,3S)-3-[[5-[4-[(6-cyanoindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is N#Cc1ccc2ccn(Cc3csc(C(=O)c4cncnc4N[C@H]4CC[C@@H](COS(N)(=O)=O)C4)c3)c2c1.

What is the InChIKey of [(1R,3S)-3-[[5-[4-[(6-cyanoindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

The InChIKey is YGKGYUSRRJMOFK-XLIONFOSSA-N. The full InChI is InChI=1S/C25H24N6O4S2/c26-10-16-1-3-19-5-6-31(22(19)8-16)12-18-9-23(36-14-18)24(32)21-11-28-15-29-25(21)30-20-4-2-17(7-20)13-35-37(27,33)34/h1,3,5-6,8-9,11,14-15,17,20H,2,4,7,12-13H2,(H2,27,33,34)(H,28,29,30)/t17-,20+/m1/s1.

What are the key properties of [(1R,3S)-3-[[5-[4-[(6-cyanoindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?

[(1R,3S)-3-[[5-[4-[(6-cyanoindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 536.64 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3S)-3-[[5-[4-[(6-cyanoindol-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 139354265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).