1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylbenzene-1,4-diamine

C26H31N7O — CID 166694666

IUPAC1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylbenzene-1,4-diamine
SMILESCOc1cc(N(C)CCN(C)C)ccc1Nc1nccc(-n2nc(C3CC3)c3ccccc32)n1
InChIInChI=1S/C26H31N7O/c1-31(2)15-16-32(3)19-11-12-21(23(17-19)34-4)28-26-27-14-13-24(29-26)33-22-8-6-5-7-20(22)25(30-33)18-9-10-18/h5-8,11-14,17-18H,9-10,15-16H2,1-4H3,(H,27,28,29)
InChIKeyNCCUCTWJZGGBEX-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.44
Rot. Bonds9

About 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylbenzene-1,4-diamine

1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylbenzene-1,4-diamine (PubChem CID 166694666) has the molecular formula C26H31N7O and a molecular weight of 457.58 g/mol. Its IUPAC name is 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylbenzene-1,4-diamine
PubChem CID166694666
Molecular FormulaC26H31N7O
Molecular Weight457.58 g/mol
Exact Mass457.26
IUPAC Name1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylbenzene-1,4-diamine
SMILESCOc1cc(N(C)CCN(C)C)ccc1Nc1nccc(-n2nc(C3CC3)c3ccccc32)n1
InChIInChI=1S/C26H31N7O/c1-31(2)15-16-32(3)19-11-12-21(23(17-19)34-4)28-26-27-14-13-24(29-26)33-22-8-6-5-7-20(22)25(30-33)18-9-10-18/h5-8,11-14,17-18H,9-10,15-16H2,1-4H3,(H,27,28,29)
InChIKeyNCCUCTWJZGGBEX-UHFFFAOYSA-N
XLogP4.44
TPSA71.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 121280384
2-N-[2-(dimethylamino)ethyl]-6-methoxy-2-N-methyl-5-N-[4-(3-methylindazol-1-yl)pyrimidin-2-yl]pyridine-2,5-diamine
CID 176897131
1-N-[2-(dimethylamino)ethyl]-4-N-(4-indazol-1-ylpyrimidin-2-yl)-5-methoxy-1-N-methylbenzene-1,2,4-triamine
CID 121280273
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-[3-(2H-triazol-4-yl)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 137437454
1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(7-methoxy-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
CID 122697849
4-N-[4-(2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl)pyrimidin-2-yl]-1-N-[2-(dimethylamino)ethyl]-5-methoxy-1-N-methylbenzene-1,2,4-triamine
CID 122666864
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)-6-methylpyrazolo[4,3-c]pyridin-1-yl]pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
CID 137380708
N-[5-[[4-(3-chloroindol-1-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 126649249
N-[4-(2,2-difluoroethoxy)-2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-[3-(dimethylamino)indazol-1-yl]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 137437700
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(2-methylbenzimidazol-1-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine
CID 118913232
1-N-[2-(dimethylamino)ethyl]-5-methoxy-4-N-[4-(5-methoxyindol-1-yl)pyrimidin-2-yl]-1-N-methylbenzene-1,2,4-triamine
CID 153494787
9-[2-[4-[2-(dimethylamino)ethylamino]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]-1,2,3,4-tetrahydrocarbazol-3-ol
CID 166800411

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylbenzene-1,4-diamine?
The IUPAC name of 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylbenzene-1,4-diamine (CID 166694666) is 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylbenzene-1,4-diamine is COc1cc(N(C)CCN(C)C)ccc1Nc1nccc(-n2nc(C3CC3)c3ccccc32)n1.
What is the InChIKey of 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylbenzene-1,4-diamine?
The InChIKey is NCCUCTWJZGGBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O/c1-31(2)15-16-32(3)19-11-12-21(23(17-19)34-4)28-26-27-14-13-24(29-26)33-22-8-6-5-7-20(22)25(30-33)18-9-10-18/h5-8,11-14,17-18H,9-10,15-16H2,1-4H3,(H,27,28,29).
What are the key properties of 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylbenzene-1,4-diamine?
1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylbenzene-1,4-diamine has a molecular weight of 457.58 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(3-cyclopropylindazol-1-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 166694666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).