4-N-[8-(5-chloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-2-yl]-1-N-[1-(2-fluoroethyl)azetidin-3-yl]benzene-1,4-diamine

C24H21ClF2N6 — CID 118162998

IUPAC4-N-[8-(5-chloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-2-yl]-1-N-[1-(2-fluoroethyl)azetidin-3-yl]benzene-1,4-diamine
SMILESFCCN1CC(Nc2ccc(Nc3ncc4ccnc(-c5cc(Cl)ccc5F)c4n3)cc2)C1
InChIInChI=1S/C24H21ClF2N6/c25-16-1-6-21(27)20(11-16)23-22-15(7-9-28-23)12-29-24(32-22)31-18-4-2-17(3-5-18)30-19-13-33(14-19)10-8-26/h1-7,9,11-12,19,30H,8,10,13-14H2,(H,29,31,32)
InChIKeyIWWCKVXJNYOQCE-UHFFFAOYSA-N
MW466.92 g/mol
LogP5.29
Rot. Bonds7

About 4-N-[8-(5-chloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-2-yl]-1-N-[1-(2-fluoroethyl)azetidin-3-yl]benzene-1,4-diamine

4-N-[8-(5-chloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-2-yl]-1-N-[1-(2-fluoroethyl)azetidin-3-yl]benzene-1,4-diamine (PubChem CID 118162998) has the molecular formula C24H21ClF2N6 and a molecular weight of 466.92 g/mol. Its IUPAC name is 4-N-[8-(5-chloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-2-yl]-1-N-[1-(2-fluoroethyl)azetidin-3-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[8-(5-chloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-2-yl]-1-N-[1-(2-fluoroethyl)azetidin-3-yl]benzene-1,4-diamine
PubChem CID118162998
Molecular FormulaC24H21ClF2N6
Molecular Weight466.92 g/mol
Exact Mass466.15
IUPAC Name4-N-[8-(5-chloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-2-yl]-1-N-[1-(2-fluoroethyl)azetidin-3-yl]benzene-1,4-diamine
SMILESFCCN1CC(Nc2ccc(Nc3ncc4ccnc(-c5cc(Cl)ccc5F)c4n3)cc2)C1
InChIInChI=1S/C24H21ClF2N6/c25-16-1-6-21(27)20(11-16)23-22-15(7-9-28-23)12-29-24(32-22)31-18-4-2-17(3-5-18)30-19-13-33(14-19)10-8-26/h1-7,9,11-12,19,30H,8,10,13-14H2,(H,29,31,32)
InChIKeyIWWCKVXJNYOQCE-UHFFFAOYSA-N
XLogP5.29
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.92
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-ynamide
CID 118162969
8-(5-chloro-2-fluorophenyl)-2-N-(4-piperazin-1-ylphenyl)pyrido[3,4-d]pyrimidine-2,4-diamine
CID 126600120
(E)-N-[2-[4-amino-2-[4-[[1-(2-fluoroethyl)azetidin-3-yl]amino]anilino]pyrido[3,4-d]pyrimidin-8-yl]-4-pyridinyl]-4-(dimethylamino)but-2-enamide
CID 126600085
8-(2-fluorophenyl)-N-(6-piperazin-1-yl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine
CID 118163030
4-(dimethylamino)-N-[3-[2-[[6-[[1-(2-fluoroethyl)azetidin-3-yl]amino]-3-pyridinyl]amino]quinazolin-8-yl]phenyl]but-2-enamide
CID 154060314
2,5-dichloro-N-[1-(2-fluoroethyl)azetidin-3-yl]pyrimidin-4-amine
CID 118464447
N-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]isoquinolin-6-amine
CID 59290841
8-(3-chlorophenyl)-N-(6-morpholin-4-yl-3-pyridinyl)pyrido[3,4-d]pyrimidin-2-amine
CID 118163034
N-[4-(4-ethylpiperazin-1-yl)phenyl]-8-(2-fluorophenyl)quinazolin-2-amine
CID 141446254
N-[3-[7-fluoro-2-[4-[4-(2-fluoroethyl)piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide;methyl 1-methyl-4-[4-[[8-[3-(prop-2-enoylamino)phenyl]quinazolin-2-yl]amino]phenyl]piperazine-2-carboxylate
CID 126600126
N-(1-propylazetidin-3-yl)isoquinolin-6-amine
CID 59290573
N-[5-[[8-(3-chlorophenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]-2-(1-methylpyrrolidin-3-yl)oxyphenyl]prop-2-enamide
CID 122475087

Frequently Asked Questions

What is the IUPAC name of 4-N-[8-(5-chloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-2-yl]-1-N-[1-(2-fluoroethyl)azetidin-3-yl]benzene-1,4-diamine?
The IUPAC name of 4-N-[8-(5-chloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-2-yl]-1-N-[1-(2-fluoroethyl)azetidin-3-yl]benzene-1,4-diamine (CID 118162998) is 4-N-[8-(5-chloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-2-yl]-1-N-[1-(2-fluoroethyl)azetidin-3-yl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[8-(5-chloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-2-yl]-1-N-[1-(2-fluoroethyl)azetidin-3-yl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[8-(5-chloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-2-yl]-1-N-[1-(2-fluoroethyl)azetidin-3-yl]benzene-1,4-diamine is FCCN1CC(Nc2ccc(Nc3ncc4ccnc(-c5cc(Cl)ccc5F)c4n3)cc2)C1.
What is the InChIKey of 4-N-[8-(5-chloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-2-yl]-1-N-[1-(2-fluoroethyl)azetidin-3-yl]benzene-1,4-diamine?
The InChIKey is IWWCKVXJNYOQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N6/c25-16-1-6-21(27)20(11-16)23-22-15(7-9-28-23)12-29-24(32-22)31-18-4-2-17(3-5-18)30-19-13-33(14-19)10-8-26/h1-7,9,11-12,19,30H,8,10,13-14H2,(H,29,31,32).
What are the key properties of 4-N-[8-(5-chloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-2-yl]-1-N-[1-(2-fluoroethyl)azetidin-3-yl]benzene-1,4-diamine?
4-N-[8-(5-chloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-2-yl]-1-N-[1-(2-fluoroethyl)azetidin-3-yl]benzene-1,4-diamine has a molecular weight of 466.92 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[8-(5-chloro-2-fluorophenyl)pyrido[3,4-d]pyrimidin-2-yl]-1-N-[1-(2-fluoroethyl)azetidin-3-yl]benzene-1,4-diamine is sourced from PubChem (CID 118162998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).