N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

C26H26ClN5O2 — CID 10288761

IUPACN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIInChI=1S/C26H26ClN5O2/c1-32-13-10-20(11-14-32)34-24-7-4-6-22-25(24)26(30-17-29-22)31-18-8-9-23(21(27)15-18)33-16-19-5-2-3-12-28-19/h2-9,12,15,17,20H,10-11,13-14,16H2,1H3,(H,29,30,31)
InChIKeyMKNGJNHUZSCTJU-UHFFFAOYSA-N
MW475.98 g/mol
LogP5.47
Rot. Bonds7

About N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 10288761) has the molecular formula C26H26ClN5O2 and a molecular weight of 475.98 g/mol. Its IUPAC name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
PubChem CID10288761
Molecular FormulaC26H26ClN5O2
Molecular Weight475.98 g/mol
Exact Mass475.18
IUPAC NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1
InChIInChI=1S/C26H26ClN5O2/c1-32-13-10-20(11-14-32)34-24-7-4-6-22-25(24)26(30-17-29-22)31-18-8-9-23(21(27)15-18)33-16-19-5-2-3-12-28-19/h2-9,12,15,17,20H,10-11,13-14,16H2,1H3,(H,29,30,31)
InChIKeyMKNGJNHUZSCTJU-UHFFFAOYSA-N
XLogP5.47
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (CID 10288761) is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1.
What is the InChIKey of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The InChIKey is MKNGJNHUZSCTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN5O2/c1-32-13-10-20(11-14-32)34-24-7-4-6-22-25(24)26(30-17-29-22)31-18-8-9-23(21(27)15-18)33-16-19-5-2-3-12-28-19/h2-9,12,15,17,20H,10-11,13-14,16H2,1H3,(H,29,30,31).
What are the key properties of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 475.98 g/mol, XLogP of 5.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 10288761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).