[(1R)-3-[[5-[[4-[(3-bromophenyl)-hydroxymethyl]thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

C23H27BrN4O5S2 — CID 163511843

IUPAC[(1R)-3-[[5-[[4-[(3-bromophenyl)-hydroxymethyl]thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCOC(c1cc(C(O)c2cccc(Br)c2)cs1)c1cncnc1NC1CC[C@@H](COS(N)(=O)=O)C1
InChIInChI=1S/C23H27BrN4O5S2/c1-32-22(20-9-16(12-34-20)21(29)15-3-2-4-17(24)8-15)19-10-26-13-27-23(19)28-18-6-5-14(7-18)11-33-35(25,30)31/h2-4,8-10,12-14,18,21-22,29H,5-7,11H2,1H3,(H2,25,30,31)(H,26,27,28)/t14-,18?,21?,22?/m1/s1
InChIKeyDDIPJLMPJFTSKC-KBPYCROGSA-N
MW583.53 g/mol
LogP3.92
Rot. Bonds10

About [(1R)-3-[[5-[[4-[(3-bromophenyl)-hydroxymethyl]thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate

[(1R)-3-[[5-[[4-[(3-bromophenyl)-hydroxymethyl]thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (PubChem CID 163511843) has the molecular formula C23H27BrN4O5S2 and a molecular weight of 583.53 g/mol. Its IUPAC name is [(1R)-3-[[5-[[4-[(3-bromophenyl)-hydroxymethyl]thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R)-3-[[5-[[4-[(3-bromophenyl)-hydroxymethyl]thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
PubChem CID163511843
Molecular FormulaC23H27BrN4O5S2
Molecular Weight583.53 g/mol
Exact Mass582.06
IUPAC Name[(1R)-3-[[5-[[4-[(3-bromophenyl)-hydroxymethyl]thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
SMILESCOC(c1cc(C(O)c2cccc(Br)c2)cs1)c1cncnc1NC1CC[C@@H](COS(N)(=O)=O)C1
InChIInChI=1S/C23H27BrN4O5S2/c1-32-22(20-9-16(12-34-20)21(29)15-3-2-4-17(24)8-15)19-10-26-13-27-23(19)28-18-6-5-14(7-18)11-33-35(25,30)31/h2-4,8-10,12-14,18,21-22,29H,5-7,11H2,1H3,(H2,25,30,31)(H,26,27,28)/t14-,18?,21?,22?/m1/s1
InChIKeyDDIPJLMPJFTSKC-KBPYCROGSA-N
XLogP3.92
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.53
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[(1R,3S)-3-[[5-[[4-(2-cyclopropyloxolan-2-yl)thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 163588691
[(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354149
[(1R,3S)-3-[[5-[[5-chloro-4-(3-chlorophenyl)sulfinylthiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 166806230
[(1R,3S)-3-[[5-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrazol-3-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144770030
[(1R,3S)-3-[[5-[[4-(7-chloro-4,4-difluoro-1,3-dihydroisochromen-1-yl)thiophen-2-yl]-hydroxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 162574059
[(1R,3S)-3-[[5-[5-chloro-4-(1-hydroxy-2-methylpropyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991502
[(1R,3S)-3-[[5-[1-[(3-bromophenyl)methyl]-4-chloropyrazole-3-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144769917
[(1R,3S)-3-[[5-[4-(hydroxymethyl)thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354504
[(1R,3S)-3-[[5-[5-chloro-4-(3-chlorophenyl)sulfanylthiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354307
[(1R,3S)-3-[[5-[5-methyl-4-[(3-methylphenyl)methyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 144991693
[(1R,3S)-3-[[5-[4-[(1R)-1-hydroxy-2-methylprop-2-enyl]furan-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 163734178
[(1R,3S)-3-[[5-(4-acetyl-5-chlorothiophene-2-carbonyl)pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354384

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-[[5-[[4-[(3-bromophenyl)-hydroxymethyl]thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The IUPAC name of [(1R)-3-[[5-[[4-[(3-bromophenyl)-hydroxymethyl]thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate (CID 163511843) is [(1R)-3-[[5-[[4-[(3-bromophenyl)-hydroxymethyl]thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R)-3-[[5-[[4-[(3-bromophenyl)-hydroxymethyl]thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R)-3-[[5-[[4-[(3-bromophenyl)-hydroxymethyl]thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is COC(c1cc(C(O)c2cccc(Br)c2)cs1)c1cncnc1NC1CC[C@@H](COS(N)(=O)=O)C1.
What is the InChIKey of [(1R)-3-[[5-[[4-[(3-bromophenyl)-hydroxymethyl]thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
The InChIKey is DDIPJLMPJFTSKC-KBPYCROGSA-N. The full InChI is InChI=1S/C23H27BrN4O5S2/c1-32-22(20-9-16(12-34-20)21(29)15-3-2-4-17(24)8-15)19-10-26-13-27-23(19)28-18-6-5-14(7-18)11-33-35(25,30)31/h2-4,8-10,12-14,18,21-22,29H,5-7,11H2,1H3,(H2,25,30,31)(H,26,27,28)/t14-,18?,21?,22?/m1/s1.
What are the key properties of [(1R)-3-[[5-[[4-[(3-bromophenyl)-hydroxymethyl]thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate?
[(1R)-3-[[5-[[4-[(3-bromophenyl)-hydroxymethyl]thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate has a molecular weight of 583.53 g/mol, XLogP of 3.92, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-[[5-[[4-[(3-bromophenyl)-hydroxymethyl]thiophen-2-yl]-methoxymethyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate is sourced from PubChem (CID 163511843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).