6-methoxy-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine

C34H43N5O4S — CID 25159368

IUPAC6-methoxy-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine
SMILESCOc1ccc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3OC(C)C)nc(Nc3ccccc3S(=O)(=O)C(C)C)c2c1
InChIInChI=1S/C34H43N5O4S/c1-21(2)43-31-20-26(24-14-16-39(6)17-15-24)23(5)18-30(31)37-34-36-28-13-12-25(42-7)19-27(28)33(38-34)35-29-10-8-9-11-32(29)44(40,41)22(3)4/h8-13,18-22,24H,14-17H2,1-7H3,(H2,35,36,37,38)
InChIKeyKAPCMKRYVNOMQW-UHFFFAOYSA-N
MW617.82 g/mol
LogP7.21
Rot. Bonds10

About 6-methoxy-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine

6-methoxy-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine (PubChem CID 25159368) has the molecular formula C34H43N5O4S and a molecular weight of 617.82 g/mol. Its IUPAC name is 6-methoxy-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name6-methoxy-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine
PubChem CID25159368
Molecular FormulaC34H43N5O4S
Molecular Weight617.82 g/mol
Exact Mass617.30
IUPAC Name6-methoxy-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine
SMILESCOc1ccc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3OC(C)C)nc(Nc3ccccc3S(=O)(=O)C(C)C)c2c1
InChIInChI=1S/C34H43N5O4S/c1-21(2)43-31-20-26(24-14-16-39(6)17-15-24)23(5)18-30(31)37-34-36-28-13-12-25(42-7)19-27(28)33(38-34)35-29-10-8-9-11-32(29)44(40,41)22(3)4/h8-13,18-22,24H,14-17H2,1-7H3,(H2,35,36,37,38)
InChIKeyKAPCMKRYVNOMQW-UHFFFAOYSA-N
XLogP7.21
TPSA105.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.82
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-methoxy-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine?
The IUPAC name of 6-methoxy-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine (CID 25159368) is 6-methoxy-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine.
What is the SMILES notation for 6-methoxy-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine?
The canonical SMILES for 6-methoxy-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine is COc1ccc2nc(Nc3cc(C)c(C4CCN(C)CC4)cc3OC(C)C)nc(Nc3ccccc3S(=O)(=O)C(C)C)c2c1.
What is the InChIKey of 6-methoxy-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine?
The InChIKey is KAPCMKRYVNOMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N5O4S/c1-21(2)43-31-20-26(24-14-16-39(6)17-15-24)23(5)18-30(31)37-34-36-28-13-12-25(42-7)19-27(28)33(38-34)35-29-10-8-9-11-32(29)44(40,41)22(3)4/h8-13,18-22,24H,14-17H2,1-7H3,(H2,35,36,37,38).
What are the key properties of 6-methoxy-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine?
6-methoxy-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine has a molecular weight of 617.82 g/mol, XLogP of 7.21, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine is sourced from PubChem (CID 25159368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).