5-chloro-N-[4-[3-(dimethylamino)-3-methylbut-1-ynyl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine

C27H27ClN6O3 — CID 118618162

IUPAC5-chloro-N-[4-[3-(dimethylamino)-3-methylbut-1-ynyl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
SMILESCOc1cc(C#CC(C)(C)N(C)C)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C27H27ClN6O3/c1-27(2,32(3)4)12-11-17-13-24(37-6)21(14-23(17)34(35)36)30-26-29-15-20(28)25(31-26)19-16-33(5)22-10-8-7-9-18(19)22/h7-10,13-16H,1-6H3,(H,29,30,31)
InChIKeyQCUMUYVMANEPKE-UHFFFAOYSA-N
MW519.01 g/mol
LogP5.64
Rot. Bonds6

About 5-chloro-N-[4-[3-(dimethylamino)-3-methylbut-1-ynyl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine

5-chloro-N-[4-[3-(dimethylamino)-3-methylbut-1-ynyl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine (PubChem CID 118618162) has the molecular formula C27H27ClN6O3 and a molecular weight of 519.01 g/mol. Its IUPAC name is 5-chloro-N-[4-[3-(dimethylamino)-3-methylbut-1-ynyl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[4-[3-(dimethylamino)-3-methylbut-1-ynyl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
PubChem CID118618162
Molecular FormulaC27H27ClN6O3
Molecular Weight519.01 g/mol
Exact Mass518.18
IUPAC Name5-chloro-N-[4-[3-(dimethylamino)-3-methylbut-1-ynyl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine
SMILESCOc1cc(C#CC(C)(C)N(C)C)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(-c2cn(C)c3ccccc23)n1
InChIInChI=1S/C27H27ClN6O3/c1-27(2,32(3)4)12-11-17-13-24(37-6)21(14-23(17)34(35)36)30-26-29-15-20(28)25(31-26)19-16-33(5)22-10-8-7-9-18(19)22/h7-10,13-16H,1-6H3,(H,29,30,31)
InChIKeyQCUMUYVMANEPKE-UHFFFAOYSA-N
XLogP5.64
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.01
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine
CID 71239282
N-[2-(2,4-dimethoxy-5-nitroanilino)-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2,2-dimethylpropanamide
CID 118618533
4-[1-(benzenesulfonyl)indol-3-yl]-5-chloro-N-[2-methoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]pyrimidin-2-amine
CID 71239353
methyl 2-[2-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 155176428
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)-5-(5-methyl-1,3,4-oxadiazol-2-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 168741090
N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;hydrochloride
CID 118704809
4-N-[2-(diethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 130412650
N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 140887186
methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-nitroanilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
CID 118618214
4-N-[1,1-dideuterio-2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 141486868
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-chloro-N-[2-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]-5-nitrophenyl]pyrimidin-2-amine;methane
CID 159070517
1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 71270140

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[3-(dimethylamino)-3-methylbut-1-ynyl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[4-[3-(dimethylamino)-3-methylbut-1-ynyl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine (CID 118618162) is 5-chloro-N-[4-[3-(dimethylamino)-3-methylbut-1-ynyl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[4-[3-(dimethylamino)-3-methylbut-1-ynyl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[4-[3-(dimethylamino)-3-methylbut-1-ynyl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine is COc1cc(C#CC(C)(C)N(C)C)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(-c2cn(C)c3ccccc23)n1.
What is the InChIKey of 5-chloro-N-[4-[3-(dimethylamino)-3-methylbut-1-ynyl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine?
The InChIKey is QCUMUYVMANEPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN6O3/c1-27(2,32(3)4)12-11-17-13-24(37-6)21(14-23(17)34(35)36)30-26-29-15-20(28)25(31-26)19-16-33(5)22-10-8-7-9-18(19)22/h7-10,13-16H,1-6H3,(H,29,30,31).
What are the key properties of 5-chloro-N-[4-[3-(dimethylamino)-3-methylbut-1-ynyl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine?
5-chloro-N-[4-[3-(dimethylamino)-3-methylbut-1-ynyl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine has a molecular weight of 519.01 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[3-(dimethylamino)-3-methylbut-1-ynyl]-2-methoxy-5-nitrophenyl]-4-(1-methylindol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 118618162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).