N-[(R)-[5-[4-[[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide

C29H34Cl2N4O5S2 — CID 118647944

IUPACN-[(R)-[5-[4-[[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC1(C)O[C@@H]2[C@@H](CO)C[C@@H](Nc3ncncc3C(=O)c3cc([C@H](NS(=O)C(C)(C)C)c4cccc(Cl)c4)c(Cl)s3)[C@@H]2O1
InChIInChI=1S/C29H34Cl2N4O5S2/c1-28(2,3)42(38)35-22(15-7-6-8-17(30)9-15)18-11-21(41-26(18)31)23(37)19-12-32-14-33-27(19)34-20-10-16(13-36)24-25(20)40-29(4,5)39-24/h6-9,11-12,14,16,20,22,24-25,35-36H,10,13H2,1-5H3,(H,32,33,34)/t16-,20-,22-,24-,25+,42?/m1/s1
InChIKeyYTKVJVSAAGVKQE-WJUQIEGTSA-N
MW653.65 g/mol
LogP5.53
Rot. Bonds9

About N-[(R)-[5-[4-[[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide

N-[(R)-[5-[4-[[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 118647944) has the molecular formula C29H34Cl2N4O5S2 and a molecular weight of 653.65 g/mol. Its IUPAC name is N-[(R)-[5-[4-[[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(R)-[5-[4-[[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID118647944
Molecular FormulaC29H34Cl2N4O5S2
Molecular Weight653.65 g/mol
Exact Mass652.13
IUPAC NameN-[(R)-[5-[4-[[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCC1(C)O[C@@H]2[C@@H](CO)C[C@@H](Nc3ncncc3C(=O)c3cc([C@H](NS(=O)C(C)(C)C)c4cccc(Cl)c4)c(Cl)s3)[C@@H]2O1
InChIInChI=1S/C29H34Cl2N4O5S2/c1-28(2,3)42(38)35-22(15-7-6-8-17(30)9-15)18-11-21(41-26(18)31)23(37)19-12-32-14-33-27(19)34-20-10-16(13-36)24-25(20)40-29(4,5)39-24/h6-9,11-12,14,16,20,22,24-25,35-36H,10,13H2,1-5H3,(H,32,33,34)/t16-,20-,22-,24-,25+,42?/m1/s1
InChIKeyYTKVJVSAAGVKQE-WJUQIEGTSA-N
XLogP5.53
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.65
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(R)-[5-[4-[[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide with MolForge

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Related Compounds

[(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
[(3aS,4R,6R,6aR)-4-[[5-[4-[1-(tert-butylsulfinylamino)-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl sulfamate;[(1R,2R,3S,4R)-4-[[5-[4-[1-amino-1-(3-chlorophenyl)ethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate;methane;oxolane
CID 158060223
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
[(1S,2S,4S)-4-[[5-[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-methylcyclopentyl]methyl sulfamate
CID 118654224
[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
[(1R,2S,4R)-4-[[5-[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl]methyl methanesulfonate
CID 155129095
[5-[(3-chlorophenyl)methyl]thiophen-2-yl]-[4-[[2-fluoro-4-(hydroxymethyl)cyclopentyl]amino]pyrimidin-5-yl]methanone
CID 144991343
[(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,2S,4R)-4-[[5-[5-chloro-4-[(S)-(3-chlorophenyl)-hydroxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]-2-hydroxycyclopentyl] N-methylsulfamate
CID 172809229
[5-chloro-4-[(3-chlorophenyl)-hydroxymethyl]furan-2-yl]-[4-[[(1S,3S,4S)-3-(hydroxymethyl)-4-methylcyclopentyl]amino]pyrimidin-5-yl]methanone
CID 159460921
[(1R,3S)-3-[[5-[5-chloro-4-[(3-chlorophenyl)-methoxymethyl]thiophene-2-carbonyl]pyrimidin-4-yl]amino]cyclopentyl]methyl sulfamate
CID 139354149
[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

Frequently Asked Questions

What is the IUPAC name of N-[(R)-[5-[4-[[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(R)-[5-[4-[[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide (CID 118647944) is N-[(R)-[5-[4-[[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(R)-[5-[4-[[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(R)-[5-[4-[[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide is CC1(C)O[C@@H]2[C@@H](CO)C[C@@H](Nc3ncncc3C(=O)c3cc([C@H](NS(=O)C(C)(C)C)c4cccc(Cl)c4)c(Cl)s3)[C@@H]2O1.
What is the InChIKey of N-[(R)-[5-[4-[[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is YTKVJVSAAGVKQE-WJUQIEGTSA-N. The full InChI is InChI=1S/C29H34Cl2N4O5S2/c1-28(2,3)42(38)35-22(15-7-6-8-17(30)9-15)18-11-21(41-26(18)31)23(37)19-12-32-14-33-27(19)34-20-10-16(13-36)24-25(20)40-29(4,5)39-24/h6-9,11-12,14,16,20,22,24-25,35-36H,10,13H2,1-5H3,(H,32,33,34)/t16-,20-,22-,24-,25+,42?/m1/s1.
What are the key properties of N-[(R)-[5-[4-[[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide?
N-[(R)-[5-[4-[[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 653.65 g/mol, XLogP of 5.53, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[5-[4-[[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]amino]pyrimidine-5-carbonyl]-2-chlorothiophen-3-yl]-(3-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 118647944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).