[(1R,2R)-3-[[5-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

C25H26ClN5O5S2 — CID 129253709

About [(1R,2R)-3-[[5-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate

[(1R,2R)-3-[[5-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (PubChem CID 129253709) has the molecular formula C25H26ClN5O5S2 and a molecular weight of 576.10 g/mol. Its IUPAC name is [(1R,2R)-3-[[5-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2R)-3-[[5-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• PubChem CID: 129253709
• Molecular Formula: C25H26ClN5O5S2
• Molecular Weight: 576.10 g/mol
• Exact Mass: 575.11
• IUPAC Name: [(1R,2R)-3-[[5-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
• SMILES: Cc1sc(C(=O)c2cncnc2NC2CC[C@H](COS(N)(=O)=O)[C@H]2O)cc1C1=NCCc2ccc(Cl)cc21
• InChI: InChI=1S/C25H26ClN5O5S2/c1-13-17(22-18-8-16(26)4-2-14(18)6-7-29-22)9-21(37-13)24(33)19-10-28-12-30-25(19)31-20-5-3-15(23(20)32)11-36-38(27,34)35/h2,4,8-10,12,15,20,23,32H,3,5-7,11H2,1H3,(H2,27,34,35)(H,28,30,31)/t15-,20?,23-/m1/s1
• InChIKey: YNPIVWQPBMGXGB-NUNXAXLXSA-N
• XLogP: 2.90
• TPSA: 156.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.10
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-3-[[5-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,2R)-3-[[5-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate (CID 129253709) is [(1R,2R)-3-[[5-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,2R)-3-[[5-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,2R)-3-[[5-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is Cc1sc(C(=O)c2cncnc2NC2CC[C@H](COS(N)(=O)=O)[C@H]2O)cc1C1=NCCc2ccc(Cl)cc21.

What is the InChIKey of [(1R,2R)-3-[[5-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

The InChIKey is YNPIVWQPBMGXGB-NUNXAXLXSA-N. The full InChI is InChI=1S/C25H26ClN5O5S2/c1-13-17(22-18-8-16(26)4-2-14(18)6-7-29-22)9-21(37-13)24(33)19-10-28-12-30-25(19)31-20-5-3-15(23(20)32)11-36-38(27,34)35/h2,4,8-10,12,15,20,23,32H,3,5-7,11H2,1H3,(H2,27,34,35)(H,28,30,31)/t15-,20?,23-/m1/s1.

What are the key properties of [(1R,2R)-3-[[5-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate?

[(1R,2R)-3-[[5-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate has a molecular weight of 576.10 g/mol, XLogP of 2.90, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-3-[[5-[4-(7-chloro-3,4-dihydroisoquinolin-1-yl)-5-methylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 129253709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).