4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]quinazoline-2,4-diamine

C34H36N6O3S — CID 163811142

IUPAC4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]quinazoline-2,4-diamine
SMILESCOc1cc(N(C)C2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)c2ccccc2)c2ccccc2n1
InChIInChI=1S/C34H36N6O3S/c1-39-21-19-24(20-22-39)40(2)25-17-18-29(31(23-25)43-3)37-34-36-28-14-8-7-13-27(28)33(38-34)35-30-15-9-10-16-32(30)44(41,42)26-11-5-4-6-12-26/h4-18,23-24H,19-22H2,1-3H3,(H2,35,36,37,38)
InChIKeyNNIVLHVHXVRSEA-UHFFFAOYSA-N
MW608.77 g/mol
LogP6.49
Rot. Bonds9

About 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]quinazoline-2,4-diamine

4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]quinazoline-2,4-diamine (PubChem CID 163811142) has the molecular formula C34H36N6O3S and a molecular weight of 608.77 g/mol. Its IUPAC name is 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]quinazoline-2,4-diamine
PubChem CID163811142
Molecular FormulaC34H36N6O3S
Molecular Weight608.77 g/mol
Exact Mass608.26
IUPAC Name4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]quinazoline-2,4-diamine
SMILESCOc1cc(N(C)C2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)c2ccccc2)c2ccccc2n1
InChIInChI=1S/C34H36N6O3S/c1-39-21-19-24(20-22-39)40(2)25-17-18-29(31(23-25)43-3)37-34-36-28-14-8-7-13-27(28)33(38-34)35-30-15-9-10-16-32(30)44(41,42)26-11-5-4-6-12-26/h4-18,23-24H,19-22H2,1-3H3,(H2,35,36,37,38)
InChIKeyNNIVLHVHXVRSEA-UHFFFAOYSA-N
XLogP6.49
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.77
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-N-[2-methoxy-4-[methyl-(4-methylpiperazin-1-yl)amino]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine
CID 140548790
4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine
CID 59284628
4-[1-[3-methoxy-4-[[4-(2-methylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]piperazin-2-one
CID 59284650
4-[1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)quinazolin-2-yl]amino]phenyl]piperidin-4-yl]butanoic acid
CID 159477846
6-N-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25254740
4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1,3,5-triazine-2,4-diamine
CID 143743788
N-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)quinazolin-2-amine
CID 769569
6-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 25226300
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936191
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-6-methyl-4-N-(2-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 59284589
N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 140936156

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]quinazoline-2,4-diamine (CID 163811142) is 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]quinazoline-2,4-diamine is COc1cc(N(C)C2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)c2ccccc2)c2ccccc2n1.
What is the InChIKey of 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]quinazoline-2,4-diamine?
The InChIKey is NNIVLHVHXVRSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O3S/c1-39-21-19-24(20-22-39)40(2)25-17-18-29(31(23-25)43-3)37-34-36-28-14-8-7-13-27(28)33(38-34)35-30-15-9-10-16-32(30)44(41,42)26-11-5-4-6-12-26/h4-18,23-24H,19-22H2,1-3H3,(H2,35,36,37,38).
What are the key properties of 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]quinazoline-2,4-diamine?
4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]quinazoline-2,4-diamine has a molecular weight of 608.77 g/mol, XLogP of 6.49, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]quinazoline-2,4-diamine is sourced from PubChem (CID 163811142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).