[(1R,2S,4R)-4-[[5-[5-chloro-4-(1-hydroxyethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(methoxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate

C78H102ClF2N17O24S6 — CID 160628778

About [(1R,2S,4R)-4-[[5-[5-chloro-4-(1-hydroxyethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(methoxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate

[(1R,2S,4R)-4-[[5-[5-chloro-4-(1-hydroxyethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(methoxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate (PubChem CID 160628778) has the molecular formula C78H102ClF2N17O24S6 and a molecular weight of 1927.62 g/mol. Its IUPAC name is [(1R,2S,4R)-4-[[5-[5-chloro-4-(1-hydroxyethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(methoxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate.

Molecular Properties

• Compound Name: [(1R,2S,4R)-4-[[5-[5-chloro-4-(1-hydroxyethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(methoxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
• PubChem CID: 160628778
• Molecular Formula: C78H102ClF2N17O24S6
• Molecular Weight: 1927.62 g/mol
• Exact Mass: 1925.53
• IUPAC Name: [(1R,2S,4R)-4-[[5-[5-chloro-4-(1-hydroxyethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(methoxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate
• SMILES: CC(O)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)sc1Cl.CC1CCCN(Cc2csc(C(=O)c3cncnc3C[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)c2)C1.COCc1coc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1.NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(CN3CCCC(F)(F)C3)co2)C[C@@H]1O
• InChI: InChI=1S/C23H32N4O5S2.C21H27F2N5O6S.C17H21ClN4O6S2.C17H22N4O7S/c1-15-3-2-4-27(10-15)11-17-8-22(33-13-17)23(29)19-9-25-14-26-20(19)6-16-5-18(21(28)7-16)12-32-34(24,30)31;22-21(23)2-1-3-28(11-21)8-13-4-18(33-9-13)19(30)16-7-25-12-26-20(16)27-15-5-14(17(29)6-15)10-34-35(24,31)32;1-8(23)11-4-14(29-16(11)18)15(25)12-5-20-7-21-17(12)22-10-2-9(13(24)3-10)6-28-30(19,26)27;1-26-6-10-2-15(27-7-10)16(23)13-5-19-9-20-17(13)21-12-3-11(14(22)4-12)8-28-29(18,24)25/h8-9,13-16,18,21,28H,2-7,10-12H2,1H3,(H2,24,30,31);4,7,9,12,14-15,17,29H,1-3,5-6,8,10-11H2,(H2,24,31,32)(H,25,26,27);4-5,7-10,13,23-24H,2-3,6H2,1H3,(H2,19,26,27)(H,20,21,22);2,5,7,9,11-12,14,22H,3-4,6,8H2,1H3,(H2,18,24,25)(H,19,20,21)/t15?,16-,18+,21-;14-,15-,17+;8?,9-,10-,13+;11-,12-,14+/m0111/s1
• InChIKey: RHQOUEAKTPQTRT-YFBCCTISSA-N
• XLogP: 4.92
• TPSA: 628.19 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 39
• Rotatable Bonds: 35
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1927.62
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R)-4-[[5-[5-chloro-4-(1-hydroxyethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(methoxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate?

The IUPAC name of [(1R,2S,4R)-4-[[5-[5-chloro-4-(1-hydroxyethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(methoxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate (CID 160628778) is [(1R,2S,4R)-4-[[5-[5-chloro-4-(1-hydroxyethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(methoxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate.

What is the SMILES notation for [(1R,2S,4R)-4-[[5-[5-chloro-4-(1-hydroxyethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(methoxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate?

The canonical SMILES for [(1R,2S,4R)-4-[[5-[5-chloro-4-(1-hydroxyethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(methoxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate is CC(O)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)sc1Cl.CC1CCCN(Cc2csc(C(=O)c3cncnc3C[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)C3)c2)C1.COCc1coc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)C2)c1.NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cc(CN3CCCC(F)(F)C3)co2)C[C@@H]1O.

What is the InChIKey of [(1R,2S,4R)-4-[[5-[5-chloro-4-(1-hydroxyethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(methoxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate?

The InChIKey is RHQOUEAKTPQTRT-YFBCCTISSA-N. The full InChI is InChI=1S/C23H32N4O5S2.C21H27F2N5O6S.C17H21ClN4O6S2.C17H22N4O7S/c1-15-3-2-4-27(10-15)11-17-8-22(33-13-17)23(29)19-9-25-14-26-20(19)6-16-5-18(21(28)7-16)12-32-34(24,30)31;22-21(23)2-1-3-28(11-21)8-13-4-18(33-9-13)19(30)16-7-25-12-26-20(16)27-15-5-14(17(29)6-15)10-34-35(24,31)32;1-8(23)11-4-14(29-16(11)18)15(25)12-5-20-7-21-17(12)22-10-2-9(13(24)3-10)6-28-30(19,26)27;1-26-6-10-2-15(27-7-10)16(23)13-5-19-9-20-17(13)21-12-3-11(14(22)4-12)8-28-29(18,24)25/h8-9,13-16,18,21,28H,2-7,10-12H2,1H3,(H2,24,30,31);4,7,9,12,14-15,17,29H,1-3,5-6,8,10-11H2,(H2,24,31,32)(H,25,26,27);4-5,7-10,13,23-24H,2-3,6H2,1H3,(H2,19,26,27)(H,20,21,22);2,5,7,9,11-12,14,22H,3-4,6,8H2,1H3,(H2,18,24,25)(H,19,20,21)/t15?,16-,18+,21-;14-,15-,17+;8?,9-,10-,13+;11-,12-,14+/m0111/s1.

What are the key properties of [(1R,2S,4R)-4-[[5-[5-chloro-4-(1-hydroxyethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(methoxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate?

[(1R,2S,4R)-4-[[5-[5-chloro-4-(1-hydroxyethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(methoxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate has a molecular weight of 1927.62 g/mol, XLogP of 4.92, 35 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4R)-4-[[5-[5-chloro-4-(1-hydroxyethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-4-[[5-[4-[(3,3-difluoropiperidin-1-yl)methyl]furan-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2S,4R)-2-hydroxy-4-[[5-[4-(methoxymethyl)furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate;[(1R,2S,4S)-2-hydroxy-4-[[5-[4-[(3-methylpiperidin-1-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]methyl]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 160628778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).