2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid

C31H28N4O2S — CID 11678033

IUPAC2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid
SMILESCC(C)c1ccccc1Nc1nc(NCc2ccccc2Sc2ccccc2C(=O)O)nc2ccccc12
InChIInChI=1S/C31H28N4O2S/c1-20(2)22-12-4-7-15-25(22)33-29-23-13-5-8-16-26(23)34-31(35-29)32-19-21-11-3-9-17-27(21)38-28-18-10-6-14-24(28)30(36)37/h3-18,20H,19H2,1-2H3,(H,36,37)(H2,32,33,34,35)
InChIKeyLITDBCMPLQEHAP-UHFFFAOYSA-N
MW520.66 g/mol
LogP7.96
Rot. Bonds9

About 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid

2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid (PubChem CID 11678033) has the molecular formula C31H28N4O2S and a molecular weight of 520.66 g/mol. Its IUPAC name is 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid
PubChem CID11678033
Molecular FormulaC31H28N4O2S
Molecular Weight520.66 g/mol
Exact Mass520.19
IUPAC Name2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid
SMILESCC(C)c1ccccc1Nc1nc(NCc2ccccc2Sc2ccccc2C(=O)O)nc2ccccc12
InChIInChI=1S/C31H28N4O2S/c1-20(2)22-12-4-7-15-25(22)33-29-23-13-5-8-16-26(23)34-31(35-29)32-19-21-11-3-9-17-27(21)38-28-18-10-6-14-24(28)30(36)37/h3-18,20H,19H2,1-2H3,(H,36,37)(H2,32,33,34,35)
InChIKeyLITDBCMPLQEHAP-UHFFFAOYSA-N
XLogP7.96
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.66
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid?
The IUPAC name of 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid (CID 11678033) is 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid?
The canonical SMILES for 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid is CC(C)c1ccccc1Nc1nc(NCc2ccccc2Sc2ccccc2C(=O)O)nc2ccccc12.
What is the InChIKey of 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid?
The InChIKey is LITDBCMPLQEHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O2S/c1-20(2)22-12-4-7-15-25(22)33-29-23-13-5-8-16-26(23)34-31(35-29)32-19-21-11-3-9-17-27(21)38-28-18-10-6-14-24(28)30(36)37/h3-18,20H,19H2,1-2H3,(H,36,37)(H2,32,33,34,35).
What are the key properties of 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid?
2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid has a molecular weight of 520.66 g/mol, XLogP of 7.96, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[4-(2-propan-2-ylanilino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 11678033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).