N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine

C28H26ClN5O3 — CID 159117779

IUPACN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine
SMILESClc1cc(Nc2ncnc3ccc(CC4=NCC5(CCOCC5)O4)cc23)ccc1OCc1ccccn1
InChIInChI=1S/C28H26ClN5O3/c29-23-15-20(5-7-25(23)36-16-21-3-1-2-10-30-21)34-27-22-13-19(4-6-24(22)32-18-33-27)14-26-31-17-28(37-26)8-11-35-12-9-28/h1-7,10,13,15,18H,8-9,11-12,14,16-17H2,(H,32,33,34)
InChIKeyKFHLCSHPIPRCIH-UHFFFAOYSA-N
MW516.00 g/mol
LogP5.52
Rot. Bonds7

About N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine

N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine (PubChem CID 159117779) has the molecular formula C28H26ClN5O3 and a molecular weight of 516.00 g/mol. Its IUPAC name is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine
PubChem CID159117779
Molecular FormulaC28H26ClN5O3
Molecular Weight516.00 g/mol
Exact Mass515.17
IUPAC NameN-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine
SMILESClc1cc(Nc2ncnc3ccc(CC4=NCC5(CCOCC5)O4)cc23)ccc1OCc1ccccn1
InChIInChI=1S/C28H26ClN5O3/c29-23-15-20(5-7-25(23)36-16-21-3-1-2-10-30-21)34-27-22-13-19(4-6-24(22)32-18-33-27)14-26-31-17-28(37-26)8-11-35-12-9-28/h1-7,10,13,15,18H,8-9,11-12,14,16-17H2,(H,32,33,34)
InChIKeyKFHLCSHPIPRCIH-UHFFFAOYSA-N
XLogP5.52
TPSA90.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.00
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine with MolForge

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Related Compounds

(1R)-1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol
CID 59835194
(1R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol
CID 67433876
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-7-fluoroquinazolin-4-amine
CID 141145307
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]azetidine-3-carboxamide
CID 11554402
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]azetidine-2-carboxamide
CID 11518265
6-N-(3a,4,5,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridin-2-yl)-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]quinazoline-4,6-diamine
CID 59988534
(2S)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-methylpyrrolidine-2-carboxamide
CID 11496823
N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 67334878
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-4-[1-(ethylamino)ethyl]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-10-amine
CID 175097331
tert-butyl 3-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]oxyazetidine-1-carboxylate
CID 69491695
1-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-(2-hydroxyethyl)-N-(2-morpholin-4-ylethyl)pyrrole-3-carboxamide
CID 143748526
(E)-N-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]-4-[methyl(2-methylsulfonylethyl)amino]but-2-enamide
CID 50939980

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine (CID 159117779) is N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine is Clc1cc(Nc2ncnc3ccc(CC4=NCC5(CCOCC5)O4)cc23)ccc1OCc1ccccn1.
What is the InChIKey of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine?
The InChIKey is KFHLCSHPIPRCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN5O3/c29-23-15-20(5-7-25(23)36-16-21-3-1-2-10-30-21)34-27-22-13-19(4-6-24(22)32-18-33-27)14-26-31-17-28(37-26)8-11-35-12-9-28/h1-7,10,13,15,18H,8-9,11-12,14,16-17H2,(H,32,33,34).
What are the key properties of N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine?
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine has a molecular weight of 516.00 g/mol, XLogP of 5.52, 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-(pyridin-2-ylmethoxy)phenyl]-6-(1,8-dioxa-3-azaspiro[4.5]dec-2-en-2-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 159117779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).