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

C25H25ClN6O2 — CID 10162630

IUPACN-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c23)CC1
InChIInChI=1S/C25H25ClN6O2/c1-32-11-7-19(8-12-32)34-23-4-2-3-21-24(23)25(30-16-29-21)31-17-5-6-22(20(26)13-17)33-15-18-14-27-9-10-28-18/h2-6,9-10,13-14,16,19H,7-8,11-12,15H2,1H3,(H,29,30,31)
InChIKeyHHHOBSDBLSOFLQ-UHFFFAOYSA-N
MW476.97 g/mol
LogP4.87
Rot. Bonds7

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

N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 10162630) has the molecular formula C25H25ClN6O2 and a molecular weight of 476.97 g/mol. Its IUPAC name is N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
PubChem CID10162630
Molecular FormulaC25H25ClN6O2
Molecular Weight476.97 g/mol
Exact Mass476.17
IUPAC NameN-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c23)CC1
InChIInChI=1S/C25H25ClN6O2/c1-32-11-7-19(8-12-32)34-23-4-2-3-21-24(23)25(30-16-29-21)31-17-5-6-22(20(26)13-17)33-15-18-14-27-9-10-28-18/h2-6,9-10,13-14,16,19H,7-8,11-12,15H2,1H3,(H,29,30,31)
InChIKeyHHHOBSDBLSOFLQ-UHFFFAOYSA-N
XLogP4.87
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.97
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Gefitinib
CID 123631
Tuxobertinib
CID 154824631
Anilinoquinazoline deriv. 28
CID 5329026
N(2)-[3-methoxy-4-(morpholin-4-yl)phenyl]-N(4)-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 10202829
(2R)-2-[(4-{[3-Chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}quinazolin-5-yl)oxy]-N,N-dimethylpropanamide
CID 11569158
(R)-N-(3-chloro-4-(pyrazin-2-ylmethoxy)phenyl)-5-(1-(dimethylamino)propan-2-yloxy)quinazolin-4-amine
CID 11751635
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine
CID 44416610
(Z)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
CID 71513822
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinazolin-6-yl]-4-(dimethylamino)-2-fluorobut-2-enamide
CID 71513823
N-(2-chloro-5-methoxyphenyl)-5-[(1-methylpiperidin-4-yl)oxy]quinazolin-4-amine
CID 11973903
N-(2-chloro-5-methoxyphenyl)-6-methoxy-5-[(1-methylpiperidin-4-yl)oxy]quinazolin-4-amine
CID 11974217
N-(2-chloro-5-methoxyphenyl)-6-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
CID 11974329

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (CID 10162630) is N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5cnccn5)c(Cl)c4)c23)CC1.
What is the InChIKey of N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The InChIKey is HHHOBSDBLSOFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2/c1-32-11-7-19(8-12-32)34-23-4-2-3-21-24(23)25(30-16-29-21)31-17-5-6-22(20(26)13-17)33-15-18-14-27-9-10-28-18/h2-6,9-10,13-14,16,19H,7-8,11-12,15H2,1H3,(H,29,30,31).
What are the key properties of N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 476.97 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(pyrazin-2-ylmethoxy)phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 10162630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).