2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-nitrophenyl)pyrimidin-4-amine

C27H25F2N5O2 — CID 142287771

IUPAC2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-nitrophenyl)pyrimidin-4-amine
SMILESC[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccc([N+](=O)[O-])cc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C27H25F2N5O2/c1-14-15-2-4-17(5-3-15)25(14)32-24-12-23(16-6-8-19(9-7-16)34(35)36)31-27(33-24)21-13-30-26-20(21)10-18(28)11-22(26)29/h6-15,17,25,30H,2-5H2,1H3,(H,31,32,33)/t14-,15?,17?,25+/m1/s1
InChIKeyJKJAUJLQAVZTJN-LNDKSXQMSA-N
MW489.53 g/mol
LogP6.71
Rot. Bonds5

About 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-nitrophenyl)pyrimidin-4-amine

2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-nitrophenyl)pyrimidin-4-amine (PubChem CID 142287771) has the molecular formula C27H25F2N5O2 and a molecular weight of 489.53 g/mol. Its IUPAC name is 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-nitrophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-nitrophenyl)pyrimidin-4-amine
PubChem CID142287771
Molecular FormulaC27H25F2N5O2
Molecular Weight489.53 g/mol
Exact Mass489.20
IUPAC Name2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-nitrophenyl)pyrimidin-4-amine
SMILESC[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccc([N+](=O)[O-])cc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1
InChIInChI=1S/C27H25F2N5O2/c1-14-15-2-4-17(5-3-15)25(14)32-24-12-23(16-6-8-19(9-7-16)34(35)36)31-27(33-24)21-13-30-26-20(21)10-18(28)11-22(26)29/h6-15,17,25,30H,2-5H2,1H3,(H,31,32,33)/t14-,15?,17?,25+/m1/s1
InChIKeyJKJAUJLQAVZTJN-LNDKSXQMSA-N
XLogP6.71
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.53
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-nitrophenyl)pyrimidin-4-amine with MolForge

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Related Compounds

4-(2-(4-fluorophenyl)-6-(piperidin-4-yl)-1H-indol-3-yl)pyrimidin-2-amine
CID 44564994
2-(4-fluorophenyl)-6-(piperidin-4-yl)-3-(pyrimidin-4-yl)-1H-indole
CID 44564996
2-(4-fluorophenyl)-6-(1-methylpiperidin-4-yl)-3-(pyrimidin-4-yl)-1H-indole
CID 44564997
4-(2-(4-fluorophenyl)-6-(1-methylpiperidin-4-yl)-1H-indol-3-yl)pyrimidin-2-amine
CID 44565147
N-(3-nitrophenyl)-9H-pyrido[2,3-b]indol-4-amine
CID 50924500
4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine
CID 53363043
6-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]-N-(2-nitrophenyl)-9H-pyrido[2,3-b]indol-4-amine
CID 72195471
6-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-nitrophenyl)-9H-pyrido[2,3-b]indol-4-amine
CID 72195608
N',N'-dimethyl-N-(16-nitro-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)propane-1,3-diamine
CID 10501880
N-[2-(1H-indol-3-yl)ethyl]-2-[4-(4-nitrophenyl)piperazin-1-yl]quinazolin-4-amine;hydrochloride
CID 16241900
N',N'-diethyl-N-(6-nitro-9H-pyrido[2,3-b]indol-4-yl)ethane-1,2-diamine
CID 44523414
5-iodo-4-(6-nitro-1H-indol-3-yl)pyrimidin-2-amine
CID 53363047

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-nitrophenyl)pyrimidin-4-amine?
The IUPAC name of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-nitrophenyl)pyrimidin-4-amine (CID 142287771) is 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-nitrophenyl)pyrimidin-4-amine.
What is the SMILES notation for 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-nitrophenyl)pyrimidin-4-amine?
The canonical SMILES for 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-nitrophenyl)pyrimidin-4-amine is C[C@@H]1C2CCC(CC2)[C@H]1Nc1cc(-c2ccc([N+](=O)[O-])cc2)nc(-c2c[nH]c3c(F)cc(F)cc23)n1.
What is the InChIKey of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-nitrophenyl)pyrimidin-4-amine?
The InChIKey is JKJAUJLQAVZTJN-LNDKSXQMSA-N. The full InChI is InChI=1S/C27H25F2N5O2/c1-14-15-2-4-17(5-3-15)25(14)32-24-12-23(16-6-8-19(9-7-16)34(35)36)31-27(33-24)21-13-30-26-20(21)10-18(28)11-22(26)29/h6-15,17,25,30H,2-5H2,1H3,(H,31,32,33)/t14-,15?,17?,25+/m1/s1.
What are the key properties of 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-nitrophenyl)pyrimidin-4-amine?
2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-nitrophenyl)pyrimidin-4-amine has a molecular weight of 489.53 g/mol, XLogP of 6.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-difluoro-1H-indol-3-yl)-N-[(2R,3R)-3-methyl-2-bicyclo[2.2.2]octanyl]-6-(4-nitrophenyl)pyrimidin-4-amine is sourced from PubChem (CID 142287771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).