4-N-cyclopentyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine

C28H30N4OS — CID 11634196

IUPAC4-N-cyclopentyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine
SMILESCOCc1ccccc1Sc1ccccc1CNc1nc(NC2CCCC2)c2ccccc2n1
InChIInChI=1S/C28H30N4OS/c1-33-19-21-11-3-9-17-26(21)34-25-16-8-2-10-20(25)18-29-28-31-24-15-7-6-14-23(24)27(32-28)30-22-12-4-5-13-22/h2-3,6-11,14-17,22H,4-5,12-13,18-19H2,1H3,(H2,29,30,31,32)
InChIKeyNUCGJBKRWMLGSI-UHFFFAOYSA-N
MW470.64 g/mol
LogP6.89
Rot. Bonds9

About 4-N-cyclopentyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine

4-N-cyclopentyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine (PubChem CID 11634196) has the molecular formula C28H30N4OS and a molecular weight of 470.64 g/mol. Its IUPAC name is 4-N-cyclopentyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopentyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine
PubChem CID11634196
Molecular FormulaC28H30N4OS
Molecular Weight470.64 g/mol
Exact Mass470.21
IUPAC Name4-N-cyclopentyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine
SMILESCOCc1ccccc1Sc1ccccc1CNc1nc(NC2CCCC2)c2ccccc2n1
InChIInChI=1S/C28H30N4OS/c1-33-19-21-11-3-9-17-26(21)34-25-16-8-2-10-20(25)18-29-28-31-24-15-7-6-14-23(24)27(32-28)30-22-12-4-5-13-22/h2-3,6-11,14-17,22H,4-5,12-13,18-19H2,1H3,(H2,29,30,31,32)
InChIKeyNUCGJBKRWMLGSI-UHFFFAOYSA-N
XLogP6.89
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopentyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-cyclopentyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine (CID 11634196) is 4-N-cyclopentyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-cyclopentyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-cyclopentyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine is COCc1ccccc1Sc1ccccc1CNc1nc(NC2CCCC2)c2ccccc2n1.
What is the InChIKey of 4-N-cyclopentyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine?
The InChIKey is NUCGJBKRWMLGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4OS/c1-33-19-21-11-3-9-17-26(21)34-25-16-8-2-10-20(25)18-29-28-31-24-15-7-6-14-23(24)27(32-28)30-22-12-4-5-13-22/h2-3,6-11,14-17,22H,4-5,12-13,18-19H2,1H3,(H2,29,30,31,32).
What are the key properties of 4-N-cyclopentyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine?
4-N-cyclopentyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine has a molecular weight of 470.64 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopentyl-2-N-[[2-[2-(methoxymethyl)phenyl]sulfanylphenyl]methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 11634196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).