2-N-[2-methoxy-4-[methyl-(4-methylpiperazin-1-yl)amino]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine

C30H37N7O3S — CID 140548790

IUPAC2-N-[2-methoxy-4-[methyl-(4-methylpiperazin-1-yl)amino]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine
SMILESCOc1cc(N(C)N2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccccc2n1
InChIInChI=1S/C30H37N7O3S/c1-21(2)41(38,39)28-13-9-8-12-26(28)31-29-23-10-6-7-11-24(23)32-30(34-29)33-25-15-14-22(20-27(25)40-5)36(4)37-18-16-35(3)17-19-37/h6-15,20-21H,16-19H2,1-5H3,(H2,31,32,33,34)
InChIKeyFBZQYZNWYZKGFZ-UHFFFAOYSA-N
MW575.74 g/mol
LogP4.91
Rot. Bonds9

About 2-N-[2-methoxy-4-[methyl-(4-methylpiperazin-1-yl)amino]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine

2-N-[2-methoxy-4-[methyl-(4-methylpiperazin-1-yl)amino]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine (PubChem CID 140548790) has the molecular formula C30H37N7O3S and a molecular weight of 575.74 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-[methyl-(4-methylpiperazin-1-yl)amino]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-methoxy-4-[methyl-(4-methylpiperazin-1-yl)amino]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine
PubChem CID140548790
Molecular FormulaC30H37N7O3S
Molecular Weight575.74 g/mol
Exact Mass575.27
IUPAC Name2-N-[2-methoxy-4-[methyl-(4-methylpiperazin-1-yl)amino]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine
SMILESCOc1cc(N(C)N2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccccc2n1
InChIInChI=1S/C30H37N7O3S/c1-21(2)41(38,39)28-13-9-8-12-26(28)31-29-23-10-6-7-11-24(23)32-30(34-29)33-25-15-14-22(20-27(25)40-5)36(4)37-18-16-35(3)17-19-37/h6-15,20-21H,16-19H2,1-5H3,(H2,31,32,33,34)
InChIKeyFBZQYZNWYZKGFZ-UHFFFAOYSA-N
XLogP4.91
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.74
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-N-[2-(benzenesulfonyl)phenyl]-2-N-[2-methoxy-4-[methyl-(1-methylpiperidin-4-yl)amino]phenyl]quinazoline-2,4-diamine
CID 163811142
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
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
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
1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 118713007
2-N-(2-methoxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 121320413
2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 153424278
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 153424277
2-N-[2-methoxy-4-(1-methylpiperidin-3-yl)phenyl]-6-N-(2-propan-2-ylsulfonylphenyl)-7H-purine-2,6-diamine
CID 122490494
5-chloro-2-N-(6-methoxy-1-methyl-3,4-dihydro-2H-quinolin-7-yl)-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 129048495
4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine
CID 59284628

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-4-[methyl-(4-methylpiperazin-1-yl)amino]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-[2-methoxy-4-[methyl-(4-methylpiperazin-1-yl)amino]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine (CID 140548790) is 2-N-[2-methoxy-4-[methyl-(4-methylpiperazin-1-yl)amino]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[2-methoxy-4-[methyl-(4-methylpiperazin-1-yl)amino]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[2-methoxy-4-[methyl-(4-methylpiperazin-1-yl)amino]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine is COc1cc(N(C)N2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2ccccc2n1.
What is the InChIKey of 2-N-[2-methoxy-4-[methyl-(4-methylpiperazin-1-yl)amino]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine?
The InChIKey is FBZQYZNWYZKGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3S/c1-21(2)41(38,39)28-13-9-8-12-26(28)31-29-23-10-6-7-11-24(23)32-30(34-29)33-25-15-14-22(20-27(25)40-5)36(4)37-18-16-35(3)17-19-37/h6-15,20-21H,16-19H2,1-5H3,(H2,31,32,33,34).
What are the key properties of 2-N-[2-methoxy-4-[methyl-(4-methylpiperazin-1-yl)amino]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine?
2-N-[2-methoxy-4-[methyl-(4-methylpiperazin-1-yl)amino]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine has a molecular weight of 575.74 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-methoxy-4-[methyl-(4-methylpiperazin-1-yl)amino]phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine is sourced from PubChem (CID 140548790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).