[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

C22H23BrClN5O6S2 — CID 118628795

IUPAC[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESN[C@H](c1cccc(Br)c1)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)sc1Cl
InChIInChI=1S/C22H23BrClN5O6S2/c23-12-3-1-2-10(4-12)17(25)13-6-16(36-21(13)24)19(31)14-7-27-9-28-22(14)29-15-5-11(18(30)20(15)32)8-35-37(26,33)34/h1-4,6-7,9,11,15,17-18,20,30,32H,5,8,25H2,(H2,26,33,34)(H,27,28,29)/t11-,15-,17-,18-,20+/m1/s1
InChIKeyIOHZTQRPOXILGL-MSUGDQAASA-N
MW632.95 g/mol
LogP1.98
Rot. Bonds9

About [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 118628795) has the molecular formula C22H23BrClN5O6S2 and a molecular weight of 632.95 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID118628795
Molecular FormulaC22H23BrClN5O6S2
Molecular Weight632.95 g/mol
Exact Mass631.00
IUPAC Name[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESN[C@H](c1cccc(Br)c1)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)sc1Cl
InChIInChI=1S/C22H23BrClN5O6S2/c23-12-3-1-2-10(4-12)17(25)13-6-16(36-21(13)24)19(31)14-7-27-9-28-22(14)29-15-5-11(18(30)20(15)32)8-35-37(26,33)34/h1-4,6-7,9,11,15,17-18,20,30,32H,5,8,25H2,(H2,26,33,34)(H,27,28,29)/t11-,15-,17-,18-,20+/m1/s1
InChIKeyIOHZTQRPOXILGL-MSUGDQAASA-N
XLogP1.98
TPSA190.75 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.95
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate with MolForge

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Related Compounds

[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid
CID 175162481
[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-chlorophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methylsulfamic acid
CID 175160650
[(1R,2R,3S,4R)-4-[[5-[4-[(1R)-1-amino-1-(3-bromophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 118628888
[(1R,2R,3R)-4-[[5-(4-benzyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]-3-fluoro-2-hydroxycyclopentyl]methyl sulfamate
CID 130296300
[(1S,2S,4S)-4-[[5-[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-methylcyclopentyl]methyl sulfamate
CID 118654224
[(1R,2S,4R)-4-[[5-[4-[(S)-amino-(3-chlorophenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628535
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(R)-hydroxy-(2-methoxyphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628858
[(1R,2S,4R)-4-[[5-[4-[1-(3-bromophenyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-(6-bromo-2-pyridinyl)-1-hydroxyethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl methanesulfonate;[(1R,2S,4R)-4-[[5-[5-chloro-4-[(6-chloro-2-pyridinyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 162176505
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-hydroxy(oxan-4-yl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118628832
[(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354149
[(1R,2S,4R)-4-[[5-[4-[(S)-(3-chlorophenyl)-hydroxymethyl]-5-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl sulfamate
CID 118629006
[(1R,2R,3S,4R)-4-[[5-[1-[(3-bromophenyl)methyl]-5-fluoroindole-3-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
CID 155554063

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 118628795) is [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is N[C@H](c1cccc(Br)c1)c1cc(C(=O)c2cncnc2N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)sc1Cl.
What is the InChIKey of [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is IOHZTQRPOXILGL-MSUGDQAASA-N. The full InChI is InChI=1S/C22H23BrClN5O6S2/c23-12-3-1-2-10(4-12)17(25)13-6-16(36-21(13)24)19(31)14-7-27-9-28-22(14)29-15-5-11(18(30)20(15)32)8-35-37(26,33)34/h1-4,6-7,9,11,15,17-18,20,30,32H,5,8,25H2,(H2,26,33,34)(H,27,28,29)/t11-,15-,17-,18-,20+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 632.95 g/mol, XLogP of 1.98, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-4-[[5-[4-[(R)-amino-(3-bromophenyl)methyl]-5-chlorothiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 118628795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).