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

C26H28Cl2N6O — CID 68885466

IUPAC2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine;hydrochloride
SMILESCN1CCC(Oc2cccc3ncnc(Nc4ccc(NCc5ccccn5)c(Cl)c4)c23)CC1.Cl
InChIInChI=1S/C26H27ClN6O.ClH/c1-33-13-10-20(11-14-33)34-24-7-4-6-23-25(24)26(31-17-30-23)32-18-8-9-22(21(27)15-18)29-16-19-5-2-3-12-28-19;/h2-9,12,15,17,20,29H,10-11,13-14,16H2,1H3,(H,30,31,32);1H
InChIKeySGNMUTNNSYKNHN-UHFFFAOYSA-N
MW511.46 g/mol
LogP5.93
Rot. Bonds7

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

2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine;hydrochloride (PubChem CID 68885466) has the molecular formula C26H28Cl2N6O and a molecular weight of 511.46 g/mol. Its IUPAC name is 2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine;hydrochloride.

Molecular Properties

Compound Name2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine;hydrochloride
PubChem CID68885466
Molecular FormulaC26H28Cl2N6O
Molecular Weight511.46 g/mol
Exact Mass510.17
IUPAC Name2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine;hydrochloride
SMILESCN1CCC(Oc2cccc3ncnc(Nc4ccc(NCc5ccccn5)c(Cl)c4)c23)CC1.Cl
InChIInChI=1S/C26H27ClN6O.ClH/c1-33-13-10-20(11-14-33)34-24-7-4-6-23-25(24)26(31-17-30-23)32-18-8-9-22(21(27)15-18)29-16-19-5-2-3-12-28-19;/h2-9,12,15,17,20,29H,10-11,13-14,16H2,1H3,(H,30,31,32);1H
InChIKeySGNMUTNNSYKNHN-UHFFFAOYSA-N
XLogP5.93
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.46
LogP ≤ 55.93
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-ylbenzene-1,4-diamine;hydrochloride
CID 69456392
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-(1-benzylindol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;hydrochloride
CID 68882984
N-(3-chloro-2H-indazol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68888245
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[(3R)-piperidin-3-yl]oxyquinazolin-4-amine
CID 69024890
(3S)-2-tert-butyl-3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxypyrrolidine-1-carboxylic acid
CID 69456903
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-[[(2R)-4-methylpiperazin-2-yl]methoxy]quinazolin-4-amine
CID 69026128
5-[(2R)-2-aminopropoxy]-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazolin-4-amine
CID 69058267
1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone
CID 73048998
1-[(2R)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-5-yl]oxymethyl]-4-methylpiperazin-1-yl]-2-hydroxyethanone
CID 11692452
N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68885046

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-ylmethyl)benzene-1,4-diamine;hydrochloride?
The IUPAC name of 2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine;hydrochloride (CID 68885466) is 2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-(pyridin-2-ylmethyl)benzene-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-ylmethyl)benzene-1,4-diamine;hydrochloride?
The canonical SMILES for 2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine;hydrochloride is CN1CCC(Oc2cccc3ncnc(Nc4ccc(NCc5ccccn5)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-ylmethyl)benzene-1,4-diamine;hydrochloride?
The InChIKey is SGNMUTNNSYKNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O.ClH/c1-33-13-10-20(11-14-33)34-24-7-4-6-23-25(24)26(31-17-30-23)32-18-8-9-22(21(27)15-18)29-16-19-5-2-3-12-28-19;/h2-9,12,15,17,20,29H,10-11,13-14,16H2,1H3,(H,30,31,32);1H.
What are the key properties of 2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine;hydrochloride?
2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-(pyridin-2-ylmethyl)benzene-1,4-diamine;hydrochloride has a molecular weight of 511.46 g/mol, XLogP of 5.93, 7 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-ylmethyl)benzene-1,4-diamine;hydrochloride is sourced from PubChem (CID 68885466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).