cis-(1R,3S)-1-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;trans-(1S,3S)-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-hydroxycyclopentane-1-carboxamide;trans-(1S,3S)-3-hydroxycyclopentane-1-carboxylic acid

C51H65Cl2FN10O5 — CID 160558940

IUPACcis-(1R,3S)-1-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;trans-(1S,3S)-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-hydroxycyclopentane-1-carboxamide;trans-(1S,3S)-3-hydroxycyclopentane-1-carboxylic acid
SMILESCn1cc(-c2nc(N[C@@H]3CCC[C@H](N)C3)ncc2Cl)c2ccccc21.Cn1cc(-c2nc(N[C@@H]3CCC[C@H](NC(=O)[C@H]4CC[C@H](O)C4)C3)ncc2Cl)c2ccccc21.O=C(O)[C@H]1CC[C@H](O)C1.[2H]CF
InChIInChI=1S/C25H30ClN5O2.C19H22ClN5.C6H10O3.CH3F/c1-31-14-20(19-7-2-3-8-22(19)31)23-21(26)13-27-25(30-23)29-17-6-4-5-16(12-17)28-24(33)15-9-10-18(32)11-15;1-25-11-15(14-7-2-3-8-17(14)25)18-16(20)10-22-19(24-18)23-13-6-4-5-12(21)9-13;7-5-2-1-4(3-5)6(8)9;1-2/h2-3,7-8,13-18,32H,4-6,9-12H2,1H3,(H,28,33)(H,27,29,30);2-3,7-8,10-13H,4-6,9,21H2,1H3,(H,22,23,24);4-5,7H,1-3H2,(H,8,9);1H3/t15-,16-,17+,18-;12-,13+;4-,5-;/m000./s1/i;;;1D
InChIKeyQZBBFSPJTIERAY-LEWVRFPBSA-N
MW989.06 g/mol
LogP9.08
Rot. Bonds9

About cis-(1R,3S)-1-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;trans-(1S,3S)-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-hydroxycyclopentane-1-carboxamide;trans-(1S,3S)-3-hydroxycyclopentane-1-carboxylic acid

cis-(1R,3S)-1-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;trans-(1S,3S)-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-hydroxycyclopentane-1-carboxamide;trans-(1S,3S)-3-hydroxycyclopentane-1-carboxylic acid (PubChem CID 160558940) has the molecular formula C51H65Cl2FN10O5 and a molecular weight of 989.06 g/mol. Its IUPAC name is cis-(1R,3S)-1-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;trans-(1S,3S)-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-hydroxycyclopentane-1-carboxamide;trans-(1S,3S)-3-hydroxycyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-1-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;trans-(1S,3S)-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-hydroxycyclopentane-1-carboxamide;trans-(1S,3S)-3-hydroxycyclopentane-1-carboxylic acid
PubChem CID160558940
Molecular FormulaC51H65Cl2FN10O5
Molecular Weight989.06 g/mol
Exact Mass987.46
IUPAC Namecis-(1R,3S)-1-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;trans-(1S,3S)-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-hydroxycyclopentane-1-carboxamide;trans-(1S,3S)-3-hydroxycyclopentane-1-carboxylic acid
SMILESCn1cc(-c2nc(N[C@@H]3CCC[C@H](N)C3)ncc2Cl)c2ccccc21.Cn1cc(-c2nc(N[C@@H]3CCC[C@H](NC(=O)[C@H]4CC[C@H](O)C4)C3)ncc2Cl)c2ccccc21.O=C(O)[C@H]1CC[C@H](O)C1.[2H]CF
InChIInChI=1S/C25H30ClN5O2.C19H22ClN5.C6H10O3.CH3F/c1-31-14-20(19-7-2-3-8-22(19)31)23-21(26)13-27-25(30-23)29-17-6-4-5-16(12-17)28-24(33)15-9-10-18(32)11-15;1-25-11-15(14-7-2-3-8-17(14)25)18-16(20)10-22-19(24-18)23-13-6-4-5-12(21)9-13;7-5-2-1-4(3-5)6(8)9;1-2/h2-3,7-8,13-18,32H,4-6,9-12H2,1H3,(H,28,33)(H,27,29,30);2-3,7-8,10-13H,4-6,9,21H2,1H3,(H,22,23,24);4-5,7H,1-3H2,(H,8,9);1H3/t15-,16-,17+,18-;12-,13+;4-,5-;/m000./s1/i;;;1D
InChIKeyQZBBFSPJTIERAY-LEWVRFPBSA-N
XLogP9.08
TPSA218.36 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500989.06
LogP ≤ 59.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze cis-(1R,3S)-1-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;trans-(1S,3S)-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-hydroxycyclopentane-1-carboxamide;trans-(1S,3S)-3-hydroxycyclopentane-1-carboxylic acid with MolForge

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Related Compounds

4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzamide
CID 121291095
(1S)-N-[(1S,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3,3-difluorocyclopentane-1-carboxamide
CID 129292882
trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 129292951
tert-butyl (2S,4S)-4-amino-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]pyrrolidine-1-carboxylate
CID 129279096
(1R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]cyclopentane-1,3-diamine;tert-butyl N-[(1R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclopentyl]carbamate;hydrochloride
CID 159633242
(2S)-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]pyrrolidine-2-carboxamide
CID 129306067
tert-butyl (2S,4R)-2-[[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 129279035
3-(2,5-dichloropyrimidin-4-yl)-1-phenylindole;methyliminophosphane;bis(sulfur dioxide);trans-(1R,3R)-3-aminocyclohexan-1-ol;trans-(1R,3R)-3-[[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol;hydrochloride
CID 161047414
cis-(1S,3R)-3-N-[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]-1-N-chlorocyclohexane-1,3-diamine
CID 118034036
[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl] carbamate
CID 174989118
[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 118417945
N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]piperidine-3-carboxamide
CID 140941069

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-1-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;trans-(1S,3S)-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-hydroxycyclopentane-1-carboxamide;trans-(1S,3S)-3-hydroxycyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-1-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;trans-(1S,3S)-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-hydroxycyclopentane-1-carboxamide;trans-(1S,3S)-3-hydroxycyclopentane-1-carboxylic acid (CID 160558940) is cis-(1R,3S)-1-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;trans-(1S,3S)-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-hydroxycyclopentane-1-carboxamide;trans-(1S,3S)-3-hydroxycyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-1-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;trans-(1S,3S)-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-hydroxycyclopentane-1-carboxamide;trans-(1S,3S)-3-hydroxycyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-1-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;trans-(1S,3S)-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-hydroxycyclopentane-1-carboxamide;trans-(1S,3S)-3-hydroxycyclopentane-1-carboxylic acid is Cn1cc(-c2nc(N[C@@H]3CCC[C@H](N)C3)ncc2Cl)c2ccccc21.Cn1cc(-c2nc(N[C@@H]3CCC[C@H](NC(=O)[C@H]4CC[C@H](O)C4)C3)ncc2Cl)c2ccccc21.O=C(O)[C@H]1CC[C@H](O)C1.[2H]CF.
What is the InChIKey of cis-(1R,3S)-1-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;trans-(1S,3S)-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-hydroxycyclopentane-1-carboxamide;trans-(1S,3S)-3-hydroxycyclopentane-1-carboxylic acid?
The InChIKey is QZBBFSPJTIERAY-LEWVRFPBSA-N. The full InChI is InChI=1S/C25H30ClN5O2.C19H22ClN5.C6H10O3.CH3F/c1-31-14-20(19-7-2-3-8-22(19)31)23-21(26)13-27-25(30-23)29-17-6-4-5-16(12-17)28-24(33)15-9-10-18(32)11-15;1-25-11-15(14-7-2-3-8-17(14)25)18-16(20)10-22-19(24-18)23-13-6-4-5-12(21)9-13;7-5-2-1-4(3-5)6(8)9;1-2/h2-3,7-8,13-18,32H,4-6,9-12H2,1H3,(H,28,33)(H,27,29,30);2-3,7-8,10-13H,4-6,9,21H2,1H3,(H,22,23,24);4-5,7H,1-3H2,(H,8,9);1H3/t15-,16-,17+,18-;12-,13+;4-,5-;/m000./s1/i;;;1D.
What are the key properties of cis-(1R,3S)-1-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;trans-(1S,3S)-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-hydroxycyclopentane-1-carboxamide;trans-(1S,3S)-3-hydroxycyclopentane-1-carboxylic acid?
cis-(1R,3S)-1-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;trans-(1S,3S)-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-hydroxycyclopentane-1-carboxamide;trans-(1S,3S)-3-hydroxycyclopentane-1-carboxylic acid has a molecular weight of 989.06 g/mol, XLogP of 9.08, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-1-N-[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;trans-(1S,3S)-N-[(1S,3R)-3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-hydroxycyclopentane-1-carboxamide;trans-(1S,3S)-3-hydroxycyclopentane-1-carboxylic acid is sourced from PubChem (CID 160558940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).