3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;5,5-difluorocyclohexane-1,3-diamine

C38H39Cl3F4N8 — CID 160543231

IUPAC3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;5,5-difluorocyclohexane-1,3-diamine
SMILESClc1ncc(Cl)c(C2=CCc3ccccc32)n1.NC1CC(N)CC(F)(F)C1.NC1CC(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)CC(F)(F)C1
InChIInChI=1S/C19H19ClF2N4.C13H8Cl2N2.C6H12F2N2/c20-16-10-24-18(25-13-7-12(23)8-19(21,22)9-13)26-17(16)15-6-5-11-3-1-2-4-14(11)15;14-11-7-16-13(15)17-12(11)10-6-5-8-3-1-2-4-9(8)10;7-6(8)2-4(9)1-5(10)3-6/h1-4,6,10,12-13H,5,7-9,23H2,(H,24,25,26);1-4,6-7H,5H2;4-5H,1-3,9-10H2
InChIKeyQXBNRXANCHJCIB-UHFFFAOYSA-N
MW790.14 g/mol
LogP8.28
Rot. Bonds4

About 3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;5,5-difluorocyclohexane-1,3-diamine

3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;5,5-difluorocyclohexane-1,3-diamine (PubChem CID 160543231) has the molecular formula C38H39Cl3F4N8 and a molecular weight of 790.14 g/mol. Its IUPAC name is 3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;5,5-difluorocyclohexane-1,3-diamine.

Molecular Properties

Compound Name3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;5,5-difluorocyclohexane-1,3-diamine
PubChem CID160543231
Molecular FormulaC38H39Cl3F4N8
Molecular Weight790.14 g/mol
Exact Mass788.23
IUPAC Name3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;5,5-difluorocyclohexane-1,3-diamine
SMILESClc1ncc(Cl)c(C2=CCc3ccccc32)n1.NC1CC(N)CC(F)(F)C1.NC1CC(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)CC(F)(F)C1
InChIInChI=1S/C19H19ClF2N4.C13H8Cl2N2.C6H12F2N2/c20-16-10-24-18(25-13-7-12(23)8-19(21,22)9-13)26-17(16)15-6-5-11-3-1-2-4-14(11)15;14-11-7-16-13(15)17-12(11)10-6-5-8-3-1-2-4-9(8)10;7-6(8)2-4(9)1-5(10)3-6/h1-4,6,10,12-13H,5,7-9,23H2,(H,24,25,26);1-4,6-7H,5H2;4-5H,1-3,9-10H2
InChIKeyQXBNRXANCHJCIB-UHFFFAOYSA-N
XLogP8.28
TPSA141.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.14
LogP ≤ 58.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;5,5-difluorocyclohexane-1,3-diamine with MolForge

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Related Compounds

(1R)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 135252056
tert-butyl N-[4-[[5-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]carbamoyl]phenyl]carbamate;3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;deuterio(fluoro)methane;methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 159537845
bicyclo[3.1.1]heptane-1,5-diamine;5-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]bicyclo[3.1.1]heptane-1,5-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine
CID 162071031
4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide
CID 122534353
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]benzenesulfonamide;4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]benzenesulfonamide
CID 160571330
(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone;(4-aminophenyl)-[(1R,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 159512776
tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]phenyl]carbamate
CID 122534388
tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamoyl]-1,3-thiazol-2-yl]carbamate;cis-(1R,3S)-1-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine;deuterio(fluoro)methane;2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 159343521
cis-(1R,3S)-1-N-[5-chloro-4-(1H-indol-4-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 118425298
tert-butyl N-[4-[[(1S,3R)-3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-methylcyclohexyl]carbamoyl]phenyl]carbamate;deuterio(fluoro)methane;4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid;trans-(1S,3R)-3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-1-methylcyclohexane-1,3-diamine
CID 157234886
4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-3,3-difluorocyclohexyl]benzamide;ethane
CID 144832697
1-(3-aminophenyl)-2-[4-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]cyclohexyl]ethanone;tert-butyl N-[3-[2-[4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]acetyl]phenyl]carbamate;hydrochloride
CID 161056118

Frequently Asked Questions

What is the IUPAC name of 3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;5,5-difluorocyclohexane-1,3-diamine?
The IUPAC name of 3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;5,5-difluorocyclohexane-1,3-diamine (CID 160543231) is 3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;5,5-difluorocyclohexane-1,3-diamine.
What is the SMILES notation for 3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;5,5-difluorocyclohexane-1,3-diamine?
The canonical SMILES for 3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;5,5-difluorocyclohexane-1,3-diamine is Clc1ncc(Cl)c(C2=CCc3ccccc32)n1.NC1CC(N)CC(F)(F)C1.NC1CC(Nc2ncc(Cl)c(C3=CCc4ccccc43)n2)CC(F)(F)C1.
What is the InChIKey of 3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;5,5-difluorocyclohexane-1,3-diamine?
The InChIKey is QXBNRXANCHJCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N4.C13H8Cl2N2.C6H12F2N2/c20-16-10-24-18(25-13-7-12(23)8-19(21,22)9-13)26-17(16)15-6-5-11-3-1-2-4-14(11)15;14-11-7-16-13(15)17-12(11)10-6-5-8-3-1-2-4-9(8)10;7-6(8)2-4(9)1-5(10)3-6/h1-4,6,10,12-13H,5,7-9,23H2,(H,24,25,26);1-4,6-7H,5H2;4-5H,1-3,9-10H2.
What are the key properties of 3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;5,5-difluorocyclohexane-1,3-diamine?
3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;5,5-difluorocyclohexane-1,3-diamine has a molecular weight of 790.14 g/mol, XLogP of 8.28, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]-5,5-difluorocyclohexane-1,3-diamine;2,5-dichloro-4-(3H-inden-1-yl)pyrimidine;5,5-difluorocyclohexane-1,3-diamine is sourced from PubChem (CID 160543231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).