6-[2-[3-(1H-indazol-5-yl)-4-methylpiperazin-1-yl]ethoxy]-7-methoxy-2-(3-phenylphenyl)quinazolin-4-amine

C35H35N7O2 — CID 142778402

IUPAC6-[2-[3-(1H-indazol-5-yl)-4-methylpiperazin-1-yl]ethoxy]-7-methoxy-2-(3-phenylphenyl)quinazolin-4-amine
SMILESCOc1cc2nc(-c3cccc(-c4ccccc4)c3)nc(N)c2cc1OCCN1CCN(C)C(c2ccc3[nH]ncc3c2)C1
InChIInChI=1S/C35H35N7O2/c1-41-13-14-42(22-31(41)25-11-12-29-27(18-25)21-37-40-29)15-16-44-33-19-28-30(20-32(33)43-2)38-35(39-34(28)36)26-10-6-9-24(17-26)23-7-4-3-5-8-23/h3-12,17-21,31H,13-16,22H2,1-2H3,(H,37,40)(H2,36,38,39)
InChIKeyCZFOBCCALUKHSK-UHFFFAOYSA-N
MW585.71 g/mol
LogP5.80
Rot. Bonds8

About 6-[2-[3-(1H-indazol-5-yl)-4-methylpiperazin-1-yl]ethoxy]-7-methoxy-2-(3-phenylphenyl)quinazolin-4-amine

6-[2-[3-(1H-indazol-5-yl)-4-methylpiperazin-1-yl]ethoxy]-7-methoxy-2-(3-phenylphenyl)quinazolin-4-amine (PubChem CID 142778402) has the molecular formula C35H35N7O2 and a molecular weight of 585.71 g/mol. Its IUPAC name is 6-[2-[3-(1H-indazol-5-yl)-4-methylpiperazin-1-yl]ethoxy]-7-methoxy-2-(3-phenylphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[2-[3-(1H-indazol-5-yl)-4-methylpiperazin-1-yl]ethoxy]-7-methoxy-2-(3-phenylphenyl)quinazolin-4-amine
PubChem CID142778402
Molecular FormulaC35H35N7O2
Molecular Weight585.71 g/mol
Exact Mass585.29
IUPAC Name6-[2-[3-(1H-indazol-5-yl)-4-methylpiperazin-1-yl]ethoxy]-7-methoxy-2-(3-phenylphenyl)quinazolin-4-amine
SMILESCOc1cc2nc(-c3cccc(-c4ccccc4)c3)nc(N)c2cc1OCCN1CCN(C)C(c2ccc3[nH]ncc3c2)C1
InChIInChI=1S/C35H35N7O2/c1-41-13-14-42(22-31(41)25-11-12-29-27(18-25)21-37-40-29)15-16-44-33-19-28-30(20-32(33)43-2)38-35(39-34(28)36)26-10-6-9-24(17-26)23-7-4-3-5-8-23/h3-12,17-21,31H,13-16,22H2,1-2H3,(H,37,40)(H2,36,38,39)
InChIKeyCZFOBCCALUKHSK-UHFFFAOYSA-N
XLogP5.80
TPSA105.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(1H-indazol-5-yl)-4-methylpiperazin-1-yl]ethoxy]-7-methoxy-2-(3-phenylphenyl)quinazolin-4-amine?
The IUPAC name of 6-[2-[3-(1H-indazol-5-yl)-4-methylpiperazin-1-yl]ethoxy]-7-methoxy-2-(3-phenylphenyl)quinazolin-4-amine (CID 142778402) is 6-[2-[3-(1H-indazol-5-yl)-4-methylpiperazin-1-yl]ethoxy]-7-methoxy-2-(3-phenylphenyl)quinazolin-4-amine.
What is the SMILES notation for 6-[2-[3-(1H-indazol-5-yl)-4-methylpiperazin-1-yl]ethoxy]-7-methoxy-2-(3-phenylphenyl)quinazolin-4-amine?
The canonical SMILES for 6-[2-[3-(1H-indazol-5-yl)-4-methylpiperazin-1-yl]ethoxy]-7-methoxy-2-(3-phenylphenyl)quinazolin-4-amine is COc1cc2nc(-c3cccc(-c4ccccc4)c3)nc(N)c2cc1OCCN1CCN(C)C(c2ccc3[nH]ncc3c2)C1.
What is the InChIKey of 6-[2-[3-(1H-indazol-5-yl)-4-methylpiperazin-1-yl]ethoxy]-7-methoxy-2-(3-phenylphenyl)quinazolin-4-amine?
The InChIKey is CZFOBCCALUKHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O2/c1-41-13-14-42(22-31(41)25-11-12-29-27(18-25)21-37-40-29)15-16-44-33-19-28-30(20-32(33)43-2)38-35(39-34(28)36)26-10-6-9-24(17-26)23-7-4-3-5-8-23/h3-12,17-21,31H,13-16,22H2,1-2H3,(H,37,40)(H2,36,38,39).
What are the key properties of 6-[2-[3-(1H-indazol-5-yl)-4-methylpiperazin-1-yl]ethoxy]-7-methoxy-2-(3-phenylphenyl)quinazolin-4-amine?
6-[2-[3-(1H-indazol-5-yl)-4-methylpiperazin-1-yl]ethoxy]-7-methoxy-2-(3-phenylphenyl)quinazolin-4-amine has a molecular weight of 585.71 g/mol, XLogP of 5.80, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(1H-indazol-5-yl)-4-methylpiperazin-1-yl]ethoxy]-7-methoxy-2-(3-phenylphenyl)quinazolin-4-amine is sourced from PubChem (CID 142778402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).