3-[2-amino-7-hydroxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C33H30F3N7O2 — CID 137071529

IUPAC3-[2-amino-7-hydroxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(N)nc2c(-c2ccnc(N3CCN(C)CC3)c2)c1O
InChIInChI=1S/C33H30F3N7O2/c1-19-6-7-21(31(45)40-24-5-3-4-23(17-24)33(34,35)36)14-25(19)26-15-22-18-39-32(37)41-29(22)28(30(26)44)20-8-9-38-27(16-20)43-12-10-42(2)11-13-43/h3-9,14-18,44H,10-13H2,1-2H3,(H,40,45)(H2,37,39,41)
InChIKeyAPGBFGQYPCMKCK-UHFFFAOYSA-N
MW613.64 g/mol
LogP5.98
Rot. Bonds5

About 3-[2-amino-7-hydroxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-amino-7-hydroxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 137071529) has the molecular formula C33H30F3N7O2 and a molecular weight of 613.64 g/mol. Its IUPAC name is 3-[2-amino-7-hydroxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-7-hydroxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID137071529
Molecular FormulaC33H30F3N7O2
Molecular Weight613.64 g/mol
Exact Mass613.24
IUPAC Name3-[2-amino-7-hydroxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(N)nc2c(-c2ccnc(N3CCN(C)CC3)c2)c1O
InChIInChI=1S/C33H30F3N7O2/c1-19-6-7-21(31(45)40-24-5-3-4-23(17-24)33(34,35)36)14-25(19)26-15-22-18-39-32(37)41-29(22)28(30(26)44)20-8-9-38-27(16-20)43-12-10-42(2)11-13-43/h3-9,14-18,44H,10-13H2,1-2H3,(H,40,45)(H2,37,39,41)
InChIKeyAPGBFGQYPCMKCK-UHFFFAOYSA-N
XLogP5.98
TPSA120.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-7-hydroxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-7-hydroxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 137071529) is 3-[2-amino-7-hydroxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-amino-7-hydroxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-7-hydroxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cc2cnc(N)nc2c(-c2ccnc(N3CCN(C)CC3)c2)c1O.
What is the InChIKey of 3-[2-amino-7-hydroxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is APGBFGQYPCMKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N7O2/c1-19-6-7-21(31(45)40-24-5-3-4-23(17-24)33(34,35)36)14-25(19)26-15-22-18-39-32(37)41-29(22)28(30(26)44)20-8-9-38-27(16-20)43-12-10-42(2)11-13-43/h3-9,14-18,44H,10-13H2,1-2H3,(H,40,45)(H2,37,39,41).
What are the key properties of 3-[2-amino-7-hydroxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-7-hydroxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 613.64 g/mol, XLogP of 5.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-7-hydroxy-8-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 137071529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).