2-N-[(2-chloro-6-phenoxyphenyl)methyl]-4-N-cyclopentylquinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[4-(4-fluorophenoxy)phenyl]methyl]quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine;[2-[2-[[[4-(pentan-3-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

C106H108ClFN16O4S — CID 158318490

IUPAC2-N-[(2-chloro-6-phenoxyphenyl)methyl]-4-N-cyclopentylquinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[4-(4-fluorophenoxy)phenyl]methyl]quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine;[2-[2-[[[4-(pentan-3-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESCCC(CC)Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12.Cc1ccc(Oc2ccccc2CNc2nc(NC3CCCC3)c3ccccc3n2)cc1.Clc1cccc(Oc2ccccc2)c1CNc1nc(NC2CCCC2)c2ccccc2n1.Fc1ccc(Oc2ccc(CNc3nc(NC4CCCC4)c4ccccc4n3)cc2)cc1
InChIInChI=1S/C27H30N4OS.C27H28N4O.C26H25ClN4O.C26H25FN4O/c1-3-21(4-2)29-26-22-13-7-8-14-23(22)30-27(31-26)28-17-19-11-5-9-15-24(19)33-25-16-10-6-12-20(25)18-32;1-19-14-16-22(17-15-19)32-25-13-7-2-8-20(25)18-28-27-30-24-12-6-5-11-23(24)26(31-27)29-21-9-3-4-10-21;27-22-14-8-16-24(32-19-11-2-1-3-12-19)21(22)17-28-26-30-23-15-7-6-13-20(23)25(31-26)29-18-9-4-5-10-18;27-19-11-15-22(16-12-19)32-21-13-9-18(10-14-21)17-28-26-30-24-8-4-3-7-23(24)25(31-26)29-20-5-1-2-6-20/h5-16,21,32H,3-4,17-18H2,1-2H3,(H2,28,29,30,31);2,5-8,11-17,21H,3-4,9-10,18H2,1H3,(H2,28,29,30,31);1-3,6-8,11-16,18H,4-5,9-10,17H2,(H2,28,29,30,31);3-4,7-16,20H,1-2,5-6,17H2,(H2,28,29,30,31)
InChIKeyGOOAMGKQEKZVLT-UHFFFAOYSA-N
MW1756.66 g/mol
LogP26.75
Rot. Bonds31

About 2-N-[(2-chloro-6-phenoxyphenyl)methyl]-4-N-cyclopentylquinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[4-(4-fluorophenoxy)phenyl]methyl]quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine;[2-[2-[[[4-(pentan-3-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol

2-N-[(2-chloro-6-phenoxyphenyl)methyl]-4-N-cyclopentylquinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[4-(4-fluorophenoxy)phenyl]methyl]quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine;[2-[2-[[[4-(pentan-3-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (PubChem CID 158318490) has the molecular formula C106H108ClFN16O4S and a molecular weight of 1756.66 g/mol. Its IUPAC name is 2-N-[(2-chloro-6-phenoxyphenyl)methyl]-4-N-cyclopentylquinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[4-(4-fluorophenoxy)phenyl]methyl]quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine;[2-[2-[[[4-(pentan-3-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.

Molecular Properties

Compound Name2-N-[(2-chloro-6-phenoxyphenyl)methyl]-4-N-cyclopentylquinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[4-(4-fluorophenoxy)phenyl]methyl]quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine;[2-[2-[[[4-(pentan-3-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
PubChem CID158318490
Molecular FormulaC106H108ClFN16O4S
Molecular Weight1756.66 g/mol
Exact Mass1754.81
IUPAC Name2-N-[(2-chloro-6-phenoxyphenyl)methyl]-4-N-cyclopentylquinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[4-(4-fluorophenoxy)phenyl]methyl]quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine;[2-[2-[[[4-(pentan-3-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol
SMILESCCC(CC)Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12.Cc1ccc(Oc2ccccc2CNc2nc(NC3CCCC3)c3ccccc3n2)cc1.Clc1cccc(Oc2ccccc2)c1CNc1nc(NC2CCCC2)c2ccccc2n1.Fc1ccc(Oc2ccc(CNc3nc(NC4CCCC4)c4ccccc4n3)cc2)cc1
InChIInChI=1S/C27H30N4OS.C27H28N4O.C26H25ClN4O.C26H25FN4O/c1-3-21(4-2)29-26-22-13-7-8-14-23(22)30-27(31-26)28-17-19-11-5-9-15-24(19)33-25-16-10-6-12-20(25)18-32;1-19-14-16-22(17-15-19)32-25-13-7-2-8-20(25)18-28-27-30-24-12-6-5-11-23(24)26(31-27)29-21-9-3-4-10-21;27-22-14-8-16-24(32-19-11-2-1-3-12-19)21(22)17-28-26-30-23-15-7-6-13-20(23)25(31-26)29-18-9-4-5-10-18;27-19-11-15-22(16-12-19)32-21-13-9-18(10-14-21)17-28-26-30-24-8-4-3-7-23(24)25(31-26)29-20-5-1-2-6-20/h5-16,21,32H,3-4,17-18H2,1-2H3,(H2,28,29,30,31);2,5-8,11-17,21H,3-4,9-10,18H2,1H3,(H2,28,29,30,31);1-3,6-8,11-16,18H,4-5,9-10,17H2,(H2,28,29,30,31);3-4,7-16,20H,1-2,5-6,17H2,(H2,28,29,30,31)
InChIKeyGOOAMGKQEKZVLT-UHFFFAOYSA-N
XLogP26.75
TPSA247.28 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds31
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001756.66
LogP ≤ 526.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Analyze 2-N-[(2-chloro-6-phenoxyphenyl)methyl]-4-N-cyclopentylquinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[4-(4-fluorophenoxy)phenyl]methyl]quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine;[2-[2-[[[4-(pentan-3-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-chloro-6-phenoxyphenyl)methyl]-4-N-cyclopentylquinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[4-(4-fluorophenoxy)phenyl]methyl]quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine;[2-[2-[[[4-(pentan-3-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The IUPAC name of 2-N-[(2-chloro-6-phenoxyphenyl)methyl]-4-N-cyclopentylquinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[4-(4-fluorophenoxy)phenyl]methyl]quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine;[2-[2-[[[4-(pentan-3-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol (CID 158318490) is 2-N-[(2-chloro-6-phenoxyphenyl)methyl]-4-N-cyclopentylquinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[4-(4-fluorophenoxy)phenyl]methyl]quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine;[2-[2-[[[4-(pentan-3-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol.
What is the SMILES notation for 2-N-[(2-chloro-6-phenoxyphenyl)methyl]-4-N-cyclopentylquinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[4-(4-fluorophenoxy)phenyl]methyl]quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine;[2-[2-[[[4-(pentan-3-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The canonical SMILES for 2-N-[(2-chloro-6-phenoxyphenyl)methyl]-4-N-cyclopentylquinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[4-(4-fluorophenoxy)phenyl]methyl]quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine;[2-[2-[[[4-(pentan-3-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is CCC(CC)Nc1nc(NCc2ccccc2Sc2ccccc2CO)nc2ccccc12.Cc1ccc(Oc2ccccc2CNc2nc(NC3CCCC3)c3ccccc3n2)cc1.Clc1cccc(Oc2ccccc2)c1CNc1nc(NC2CCCC2)c2ccccc2n1.Fc1ccc(Oc2ccc(CNc3nc(NC4CCCC4)c4ccccc4n3)cc2)cc1.
What is the InChIKey of 2-N-[(2-chloro-6-phenoxyphenyl)methyl]-4-N-cyclopentylquinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[4-(4-fluorophenoxy)phenyl]methyl]quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine;[2-[2-[[[4-(pentan-3-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
The InChIKey is GOOAMGKQEKZVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4OS.C27H28N4O.C26H25ClN4O.C26H25FN4O/c1-3-21(4-2)29-26-22-13-7-8-14-23(22)30-27(31-26)28-17-19-11-5-9-15-24(19)33-25-16-10-6-12-20(25)18-32;1-19-14-16-22(17-15-19)32-25-13-7-2-8-20(25)18-28-27-30-24-12-6-5-11-23(24)26(31-27)29-21-9-3-4-10-21;27-22-14-8-16-24(32-19-11-2-1-3-12-19)21(22)17-28-26-30-23-15-7-6-13-20(23)25(31-26)29-18-9-4-5-10-18;27-19-11-15-22(16-12-19)32-21-13-9-18(10-14-21)17-28-26-30-24-8-4-3-7-23(24)25(31-26)29-20-5-1-2-6-20/h5-16,21,32H,3-4,17-18H2,1-2H3,(H2,28,29,30,31);2,5-8,11-17,21H,3-4,9-10,18H2,1H3,(H2,28,29,30,31);1-3,6-8,11-16,18H,4-5,9-10,17H2,(H2,28,29,30,31);3-4,7-16,20H,1-2,5-6,17H2,(H2,28,29,30,31).
What are the key properties of 2-N-[(2-chloro-6-phenoxyphenyl)methyl]-4-N-cyclopentylquinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[4-(4-fluorophenoxy)phenyl]methyl]quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine;[2-[2-[[[4-(pentan-3-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol?
2-N-[(2-chloro-6-phenoxyphenyl)methyl]-4-N-cyclopentylquinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[4-(4-fluorophenoxy)phenyl]methyl]quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine;[2-[2-[[[4-(pentan-3-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol has a molecular weight of 1756.66 g/mol, XLogP of 26.75, 31 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-chloro-6-phenoxyphenyl)methyl]-4-N-cyclopentylquinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[4-(4-fluorophenoxy)phenyl]methyl]quinazoline-2,4-diamine;4-N-cyclopentyl-2-N-[[2-(4-methylphenoxy)phenyl]methyl]quinazoline-2,4-diamine;[2-[2-[[[4-(pentan-3-ylamino)quinazolin-2-yl]amino]methyl]phenyl]sulfanylphenyl]methanol is sourced from PubChem (CID 158318490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).