2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-pyridin-2-ylbenzene-1,4-diamine;hydrochloride

C25H26Cl2N6O — CID 69456392

IUPAC2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-pyridin-2-ylbenzene-1,4-diamine;hydrochloride
SMILESCN1CCC(Oc2cccc3ncnc(Nc4ccc(Nc5ccccn5)c(Cl)c4)c23)CC1.Cl
InChIInChI=1S/C25H25ClN6O.ClH/c1-32-13-10-18(11-14-32)33-22-6-4-5-21-24(22)25(29-16-28-21)30-17-8-9-20(19(26)15-17)31-23-7-2-3-12-27-23;/h2-9,12,15-16,18H,10-11,13-14H2,1H3,(H,27,31)(H,28,29,30);1H
InChIKeyDUYXLRZEIHKZQA-UHFFFAOYSA-N
MW497.43 g/mol
LogP6.06
Rot. Bonds6

About 2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-pyridin-2-ylbenzene-1,4-diamine;hydrochloride

2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-pyridin-2-ylbenzene-1,4-diamine;hydrochloride (PubChem CID 69456392) has the molecular formula C25H26Cl2N6O and a molecular weight of 497.43 g/mol. Its IUPAC name is 2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-pyridin-2-ylbenzene-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-pyridin-2-ylbenzene-1,4-diamine;hydrochloride
PubChem CID69456392
Molecular FormulaC25H26Cl2N6O
Molecular Weight497.43 g/mol
Exact Mass496.15
IUPAC Name2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-pyridin-2-ylbenzene-1,4-diamine;hydrochloride
SMILESCN1CCC(Oc2cccc3ncnc(Nc4ccc(Nc5ccccn5)c(Cl)c4)c23)CC1.Cl
InChIInChI=1S/C25H25ClN6O.ClH/c1-32-13-10-18(11-14-32)33-22-6-4-5-21-24(22)25(29-16-28-21)30-17-8-9-20(19(26)15-17)31-23-7-2-3-12-27-23;/h2-9,12,15-16,18H,10-11,13-14H2,1H3,(H,27,31)(H,28,29,30);1H
InChIKeyDUYXLRZEIHKZQA-UHFFFAOYSA-N
XLogP6.06
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine;hydrochloride
CID 68885466
N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68883097
N-[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68949792
N-(3-chloro-2H-indazol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68888245
N-(1-benzylindol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;hydrochloride
CID 68882984
N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68885046
azepan-1-yl-[2-ethynyl-4-[[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone
CID 86596659
N-[1-[(2,6-difluorophenyl)methyl]indol-5-yl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68884740
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68887058
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(3R)-piperidin-3-yl]oxyquinazolin-4-amine
CID 69024890
N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride
CID 22140771
azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride
CID 68889068

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-pyridin-2-ylbenzene-1,4-diamine;hydrochloride?
The IUPAC name of 2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-pyridin-2-ylbenzene-1,4-diamine;hydrochloride (CID 69456392) is 2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-pyridin-2-ylbenzene-1,4-diamine;hydrochloride.
What is the SMILES notation for 2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-pyridin-2-ylbenzene-1,4-diamine;hydrochloride?
The canonical SMILES for 2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-pyridin-2-ylbenzene-1,4-diamine;hydrochloride is CN1CCC(Oc2cccc3ncnc(Nc4ccc(Nc5ccccn5)c(Cl)c4)c23)CC1.Cl.
What is the InChIKey of 2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-pyridin-2-ylbenzene-1,4-diamine;hydrochloride?
The InChIKey is DUYXLRZEIHKZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O.ClH/c1-32-13-10-18(11-14-32)33-22-6-4-5-21-24(22)25(29-16-28-21)30-17-8-9-20(19(26)15-17)31-23-7-2-3-12-27-23;/h2-9,12,15-16,18H,10-11,13-14H2,1H3,(H,27,31)(H,28,29,30);1H.
What are the key properties of 2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-pyridin-2-ylbenzene-1,4-diamine;hydrochloride?
2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-pyridin-2-ylbenzene-1,4-diamine;hydrochloride has a molecular weight of 497.43 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-pyridin-2-ylbenzene-1,4-diamine;hydrochloride is sourced from PubChem (CID 69456392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).