4-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,2,4-triamine

C32H27ClN6O — CID 122537890

IUPAC4-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,2,4-triamine
SMILESCOc1ccc(CNc2ccc(Nc3ncc(Cl)c(-c4cn(-c5ccccc5)c5ccccc45)n3)cc2N)cc1
InChIInChI=1S/C32H27ClN6O/c1-40-24-14-11-21(12-15-24)18-35-29-16-13-22(17-28(29)34)37-32-36-19-27(33)31(38-32)26-20-39(23-7-3-2-4-8-23)30-10-6-5-9-25(26)30/h2-17,19-20,35H,18,34H2,1H3,(H,36,37,38)
InChIKeyDZFWLIUFBYVOIT-UHFFFAOYSA-N
MW547.06 g/mol
LogP7.69
Rot. Bonds8

About 4-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,2,4-triamine

4-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,2,4-triamine (PubChem CID 122537890) has the molecular formula C32H27ClN6O and a molecular weight of 547.06 g/mol. Its IUPAC name is 4-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,2,4-triamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,2,4-triamine
PubChem CID122537890
Molecular FormulaC32H27ClN6O
Molecular Weight547.06 g/mol
Exact Mass546.19
IUPAC Name4-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,2,4-triamine
SMILESCOc1ccc(CNc2ccc(Nc3ncc(Cl)c(-c4cn(-c5ccccc5)c5ccccc45)n3)cc2N)cc1
InChIInChI=1S/C32H27ClN6O/c1-40-24-14-11-21(12-15-24)18-35-29-16-13-22(17-28(29)34)37-32-36-19-27(33)31(38-32)26-20-39(23-7-3-2-4-8-23)30-10-6-5-9-25(26)30/h2-17,19-20,35H,18,34H2,1H3,(H,36,37,38)
InChIKeyDZFWLIUFBYVOIT-UHFFFAOYSA-N
XLogP7.69
TPSA90.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.06
LogP ≤ 57.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,2,4-triamine?
The IUPAC name of 4-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,2,4-triamine (CID 122537890) is 4-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,2,4-triamine.
What is the SMILES notation for 4-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,2,4-triamine?
The canonical SMILES for 4-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,2,4-triamine is COc1ccc(CNc2ccc(Nc3ncc(Cl)c(-c4cn(-c5ccccc5)c5ccccc45)n3)cc2N)cc1.
What is the InChIKey of 4-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,2,4-triamine?
The InChIKey is DZFWLIUFBYVOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN6O/c1-40-24-14-11-21(12-15-24)18-35-29-16-13-22(17-28(29)34)37-32-36-19-27(33)31(38-32)26-20-39(23-7-3-2-4-8-23)30-10-6-5-9-25(26)30/h2-17,19-20,35H,18,34H2,1H3,(H,36,37,38).
What are the key properties of 4-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,2,4-triamine?
4-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,2,4-triamine has a molecular weight of 547.06 g/mol, XLogP of 7.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-(1-phenylindol-3-yl)pyrimidin-2-yl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,2,4-triamine is sourced from PubChem (CID 122537890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).