[4-[(R)-(3-bromophenyl)-hydroxymethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone

C31H41BrClN3O4SSi — CID 154404451

IUPAC[4-[(R)-(3-bromophenyl)-hydroxymethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
SMILESCC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@H](O)c3cccc(Br)c3)c(Cl)s2)C[C@@H]1CO)(C(C)C)C(C)C
InChIInChI=1S/C31H41BrClN3O4SSi/c1-17(2)42(18(3)4,19(5)6)40-26-12-23(11-21(26)15-37)36-31-25(14-34-16-35-31)29(39)27-13-24(30(33)41-27)28(38)20-8-7-9-22(32)10-20/h7-10,13-14,16-19,21,23,26,28,37-38H,11-12,15H2,1-6H3,(H,34,35,36)/t21-,23-,26+,28-/m1/s1
InChIKeyMPWPGWOOSOOJIN-FPUWTOKRSA-N
MW695.20 g/mol
LogP8.01
Rot. Bonds12

About [4-[(R)-(3-bromophenyl)-hydroxymethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone

[4-[(R)-(3-bromophenyl)-hydroxymethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone (PubChem CID 154404451) has the molecular formula C31H41BrClN3O4SSi and a molecular weight of 695.20 g/mol. Its IUPAC name is [4-[(R)-(3-bromophenyl)-hydroxymethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[4-[(R)-(3-bromophenyl)-hydroxymethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
PubChem CID154404451
Molecular FormulaC31H41BrClN3O4SSi
Molecular Weight695.20 g/mol
Exact Mass693.15
IUPAC Name[4-[(R)-(3-bromophenyl)-hydroxymethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
SMILESCC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@H](O)c3cccc(Br)c3)c(Cl)s2)C[C@@H]1CO)(C(C)C)C(C)C
InChIInChI=1S/C31H41BrClN3O4SSi/c1-17(2)42(18(3)4,19(5)6)40-26-12-23(11-21(26)15-37)36-31-25(14-34-16-35-31)29(39)27-13-24(30(33)41-27)28(38)20-8-7-9-22(32)10-20/h7-10,13-14,16-19,21,23,26,28,37-38H,11-12,15H2,1-6H3,(H,34,35,36)/t21-,23-,26+,28-/m1/s1
InChIKeyMPWPGWOOSOOJIN-FPUWTOKRSA-N
XLogP8.01
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.20
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [4-[(R)-(3-bromophenyl)-hydroxymethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone with MolForge

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Related Compounds

[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
CID 154404460
[4-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-cyclopropylprop-2-ynyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone
CID 154404470
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl methanesulfonate
CID 155129095
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 172809229
[(1S,2S,4S)-4-[[5-[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-methylcyclopentyl]methyl sulfamate
CID 118654224
N-[(R)-[5-[4-[[(1R,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-N,2-dimethylpropane-2-sulfinamide
CID 140937200
[(1R,2S,4R)-4-[[5-[5-chloro-4-(3-chlorophenyl)sulfinylthiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-tri(propan-2-yl)silyloxycyclopentyl]methylsulfamic acid
CID 174058111
[5-chloro-4-[(5-chloro-2-fluorophenyl)-hydroxymethyl]thiophen-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 118654228
[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]-(1-phenylpyrazol-3-yl)methanone
CID 140753724
1-[2-chloro-5-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidine-5-carbonyl]thiophen-3-yl]ethanone
CID 118654238
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-(3-bromophenyl)-hydroxymethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone?
The IUPAC name of [4-[(R)-(3-bromophenyl)-hydroxymethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone (CID 154404451) is [4-[(R)-(3-bromophenyl)-hydroxymethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone.
What is the SMILES notation for [4-[(R)-(3-bromophenyl)-hydroxymethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone?
The canonical SMILES for [4-[(R)-(3-bromophenyl)-hydroxymethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone is CC(C)[Si](O[C@H]1C[C@H](Nc2ncncc2C(=O)c2cc([C@H](O)c3cccc(Br)c3)c(Cl)s2)C[C@@H]1CO)(C(C)C)C(C)C.
What is the InChIKey of [4-[(R)-(3-bromophenyl)-hydroxymethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone?
The InChIKey is MPWPGWOOSOOJIN-FPUWTOKRSA-N. The full InChI is InChI=1S/C31H41BrClN3O4SSi/c1-17(2)42(18(3)4,19(5)6)40-26-12-23(11-21(26)15-37)36-31-25(14-34-16-35-31)29(39)27-13-24(30(33)41-27)28(38)20-8-7-9-22(32)10-20/h7-10,13-14,16-19,21,23,26,28,37-38H,11-12,15H2,1-6H3,(H,34,35,36)/t21-,23-,26+,28-/m1/s1.
What are the key properties of [4-[(R)-(3-bromophenyl)-hydroxymethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone?
[4-[(R)-(3-bromophenyl)-hydroxymethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone has a molecular weight of 695.20 g/mol, XLogP of 8.01, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-(3-bromophenyl)-hydroxymethyl]-5-chlorothiophen-2-yl]-[4-[[(1R,3R,4S)-3-(hydroxymethyl)-4-tri(propan-2-yl)silyloxycyclopentyl]amino]pyrimidin-5-yl]methanone is sourced from PubChem (CID 154404451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).