[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate

C24H25Cl2N5O6S — CID 151190998

About [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate

[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (PubChem CID 151190998) has the molecular formula C24H25Cl2N5O6S and a molecular weight of 582.47 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
• PubChem CID: 151190998
• Molecular Formula: C24H25Cl2N5O6S
• Molecular Weight: 582.47 g/mol
• Exact Mass: 581.09
• IUPAC Name: [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
• SMILES: CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@H]3NCCc4ccc(Cl)cc43)c(Cl)o2)C[C@@H]1O
• InChI: InChI=1S/C24H25Cl2N5O6S/c1-27-38(34,35)37-19-8-14(7-18(19)32)31-24-17(10-28-11-30-24)22(33)20-9-16(23(26)36-20)21-15-6-13(25)3-2-12(15)4-5-29-21/h2-3,6,9-11,14,18-19,21,27,29,32H,4-5,7-8H2,1H3,(H,28,30,31)/t14-,18+,19-,21+/m1/s1
• InChIKey: NGHUHZPSKNWNIB-WBHLOVLFSA-N
• XLogP: 2.63
• TPSA: 155.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.47
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?

The IUPAC name of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate (CID 151190998) is [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate.

What is the SMILES notation for [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?

The canonical SMILES for [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is CNS(=O)(=O)O[C@@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@H]3NCCc4ccc(Cl)cc43)c(Cl)o2)C[C@@H]1O.

What is the InChIKey of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?

The InChIKey is NGHUHZPSKNWNIB-WBHLOVLFSA-N. The full InChI is InChI=1S/C24H25Cl2N5O6S/c1-27-38(34,35)37-19-8-14(7-18(19)32)31-24-17(10-28-11-30-24)22(33)20-9-16(23(26)36-20)21-15-6-13(25)3-2-12(15)4-5-29-21/h2-3,6,9-11,14,18-19,21,27,29,32H,4-5,7-8H2,1H3,(H,28,30,31)/t14-,18+,19-,21+/m1/s1.

What are the key properties of [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate?

[(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate has a molecular weight of 582.47 g/mol, XLogP of 2.63, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-4-[[5-[5-chloro-4-[(1S)-7-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate is sourced from PubChem (CID 151190998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).