N-(2,4-dimethoxyphenyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-amine

C29H28N6O2S — CID 4999497

IUPACN-(2,4-dimethoxyphenyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-amine
SMILESCOc1ccc(Nc2nc(N3CCN(c4nc(-c5ccccc5)cs4)CC3)nc3ccccc23)c(OC)c1
InChIInChI=1S/C29H28N6O2S/c1-36-21-12-13-24(26(18-21)37-2)30-27-22-10-6-7-11-23(22)31-28(33-27)34-14-16-35(17-15-34)29-32-25(19-38-29)20-8-4-3-5-9-20/h3-13,18-19H,14-17H2,1-2H3,(H,30,31,33)
InChIKeyRCVVYGVSUSFWCH-UHFFFAOYSA-N
MW524.65 g/mol
LogP5.84
Rot. Bonds7

About N-(2,4-dimethoxyphenyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-amine

N-(2,4-dimethoxyphenyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-amine (PubChem CID 4999497) has the molecular formula C29H28N6O2S and a molecular weight of 524.65 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-amine
PubChem CID4999497
Molecular FormulaC29H28N6O2S
Molecular Weight524.65 g/mol
Exact Mass524.20
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-amine
SMILESCOc1ccc(Nc2nc(N3CCN(c4nc(-c5ccccc5)cs4)CC3)nc3ccccc23)c(OC)c1
InChIInChI=1S/C29H28N6O2S/c1-36-21-12-13-24(26(18-21)37-2)30-27-22-10-6-7-11-23(22)31-28(33-27)34-14-16-35(17-15-34)29-32-25(19-38-29)20-8-4-3-5-9-20/h3-13,18-19H,14-17H2,1-2H3,(H,30,31,33)
InChIKeyRCVVYGVSUSFWCH-UHFFFAOYSA-N
XLogP5.84
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-amine?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-amine (CID 4999497) is N-(2,4-dimethoxyphenyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-amine.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-amine?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-amine is COc1ccc(Nc2nc(N3CCN(c4nc(-c5ccccc5)cs4)CC3)nc3ccccc23)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-amine?
The InChIKey is RCVVYGVSUSFWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2S/c1-36-21-12-13-24(26(18-21)37-2)30-27-22-10-6-7-11-23(22)31-28(33-27)34-14-16-35(17-15-34)29-32-25(19-38-29)20-8-4-3-5-9-20/h3-13,18-19H,14-17H2,1-2H3,(H,30,31,33).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-amine?
N-(2,4-dimethoxyphenyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-amine has a molecular weight of 524.65 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[4-(4-phenyl-1,3-thiazol-2-yl)piperazin-1-yl]quinazolin-4-amine is sourced from PubChem (CID 4999497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).