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

C33H41N5O3S — CID 25159490

IUPAC2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3ccccc3n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIInChI=1S/C33H41N5O3S/c1-21(2)41-30-20-26(24-15-17-38(6)18-16-24)23(5)19-29(30)36-33-35-27-12-8-7-11-25(27)32(37-33)34-28-13-9-10-14-31(28)42(39,40)22(3)4/h7-14,19-22,24H,15-18H2,1-6H3,(H2,34,35,36,37)
InChIKeyWJVYGRDGVXCDAY-UHFFFAOYSA-N
MW587.79 g/mol
LogP7.20
Rot. Bonds9

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

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 25159490) has the molecular formula C33H41N5O3S and a molecular weight of 587.79 g/mol. Its IUPAC name is 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 Name2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine
PubChem CID25159490
Molecular FormulaC33H41N5O3S
Molecular Weight587.79 g/mol
Exact Mass587.29
IUPAC Name2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine
SMILESCc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3ccccc3n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIInChI=1S/C33H41N5O3S/c1-21(2)41-30-20-26(24-15-17-38(6)18-16-24)23(5)19-29(30)36-33-35-27-12-8-7-11-25(27)32(37-33)34-28-13-9-10-14-31(28)42(39,40)22(3)4/h7-14,19-22,24H,15-18H2,1-6H3,(H2,34,35,36,37)
InChIKeyWJVYGRDGVXCDAY-UHFFFAOYSA-N
XLogP7.20
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.79
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine (CID 25159490) is 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 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 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine is Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3ccccc3n2)c(OC(C)C)cc1C1CCN(C)CC1.
What is the InChIKey of 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 WJVYGRDGVXCDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O3S/c1-21(2)41-30-20-26(24-15-17-38(6)18-16-24)23(5)19-29(30)36-33-35-27-12-8-7-11-25(27)32(37-33)34-28-13-9-10-14-31(28)42(39,40)22(3)4/h7-14,19-22,24H,15-18H2,1-6H3,(H2,34,35,36,37).
What are the key properties of 2-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)quinazoline-2,4-diamine?
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 587.79 g/mol, XLogP of 7.20, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 25159490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).