4-methoxy-2-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine

C25H29N7O — CID 175013188

IUPAC4-methoxy-2-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
SMILESCOc1cc(N2CCN(C)CC2)c(N)c(-c2nccc(-c3cn(C)c4ccccc34)n2)c1N
InChIInChI=1S/C25H29N7O/c1-30-10-12-32(13-11-30)20-14-21(33-3)24(27)22(23(20)26)25-28-9-8-18(29-25)17-15-31(2)19-7-5-4-6-16(17)19/h4-9,14-15H,10-13,26-27H2,1-3H3
InChIKeyWFJKGFYKQRSJFN-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.23
Rot. Bonds4

About 4-methoxy-2-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine

4-methoxy-2-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine (PubChem CID 175013188) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 4-methoxy-2-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-methoxy-2-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
PubChem CID175013188
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name4-methoxy-2-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
SMILESCOc1cc(N2CCN(C)CC2)c(N)c(-c2nccc(-c3cn(C)c4ccccc34)n2)c1N
InChIInChI=1S/C25H29N7O/c1-30-10-12-32(13-11-30)20-14-21(33-3)24(27)22(23(20)26)25-28-9-8-18(29-25)17-15-31(2)19-7-5-4-6-16(17)19/h4-9,14-15H,10-13,26-27H2,1-3H3
InChIKeyWFJKGFYKQRSJFN-UHFFFAOYSA-N
XLogP3.23
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine?
The IUPAC name of 4-methoxy-2-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine (CID 175013188) is 4-methoxy-2-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-methoxy-2-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine?
The canonical SMILES for 4-methoxy-2-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine is COc1cc(N2CCN(C)CC2)c(N)c(-c2nccc(-c3cn(C)c4ccccc34)n2)c1N.
What is the InChIKey of 4-methoxy-2-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine?
The InChIKey is WFJKGFYKQRSJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-30-10-12-32(13-11-30)20-14-21(33-3)24(27)22(23(20)26)25-28-9-8-18(29-25)17-15-31(2)19-7-5-4-6-16(17)19/h4-9,14-15H,10-13,26-27H2,1-3H3.
What are the key properties of 4-methoxy-2-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine?
4-methoxy-2-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine has a molecular weight of 443.56 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine is sourced from PubChem (CID 175013188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).