4-[2,8-dimethyl-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-7,8-dihydronaphthalen-2-amine

C27H28FN5O — CID 176950944

IUPAC4-[2,8-dimethyl-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-7,8-dihydronaphthalen-2-amine
SMILESC#CC1=C(F)CCc2cc(N)cc(-c3ncc4c(N5CCOCC(C)C5)nc(C)nc4c3C)c21
InChIInChI=1S/C27H28FN5O/c1-5-20-23(28)7-6-18-10-19(29)11-21(24(18)20)25-16(3)26-22(12-30-25)27(32-17(4)31-26)33-8-9-34-14-15(2)13-33/h1,10-12,15H,6-9,13-14,29H2,2-4H3
InChIKeyZLCSMLYHLLNUGV-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.62
Rot. Bonds2

About 4-[2,8-dimethyl-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-7,8-dihydronaphthalen-2-amine

4-[2,8-dimethyl-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-7,8-dihydronaphthalen-2-amine (PubChem CID 176950944) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is 4-[2,8-dimethyl-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-7,8-dihydronaphthalen-2-amine.

Molecular Properties

Compound Name4-[2,8-dimethyl-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-7,8-dihydronaphthalen-2-amine
PubChem CID176950944
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC Name4-[2,8-dimethyl-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-7,8-dihydronaphthalen-2-amine
SMILESC#CC1=C(F)CCc2cc(N)cc(-c3ncc4c(N5CCOCC(C)C5)nc(C)nc4c3C)c21
InChIInChI=1S/C27H28FN5O/c1-5-20-23(28)7-6-18-10-19(29)11-21(24(18)20)25-16(3)26-22(12-30-25)27(32-17(4)31-26)33-8-9-34-14-15(2)13-33/h1,10-12,15H,6-9,13-14,29H2,2-4H3
InChIKeyZLCSMLYHLLNUGV-UHFFFAOYSA-N
XLogP4.62
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2,8-dimethyl-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-7,8-dihydronaphthalen-2-amine with MolForge

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Related Compounds

4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 176951390
4-[2-[[(4aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170956387
ethane;4-(5-methoxy-2,7-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 170726894
7-chloro-2-fluoro-8-methyl-4-(3-methylazepan-1-yl)pyrido[4,3-d]pyrimidine;methane
CID 176951731
4-(7-chloro-8-fluoro-2-methylpyrido[4,3-d]pyrimidin-4-yl)-1,4-oxazepane
CID 166139873
4-(2-ethoxy-7,8-dimethylpyrido[4,3-d]pyrimidin-4-yl)-6-methyl-1,4-oxazepane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methanol
CID 176951389
4-[8-fluoro-2-[[(6E,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-7-[2-[(E)-4-fluoropent-3-en-1-yn-3-yl]-3-methylphenyl]pyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepane
CID 176951522
2-(1-ethylpiperidin-4-yl)oxy-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-methyl-4-(3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidine
CID 176968399
4-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-methyl-1,4-oxazepane
CID 144717519
4-[2-[dideuterio-[(2R,3R,8S)-2-fluoro-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-[(1S,7S,8S)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octan-2-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-amine
CID 176776691
(1S,8S)-2-(7-chloro-2-fluoro-8-methylpyrido[4,3-d]pyrimidin-4-yl)-8-fluoro-5-oxa-2-azabicyclo[5.1.0]octane
CID 176776217
(5R)-4-(2,8-difluoro-7-methylpyrido[4,3-d]pyrimidin-4-yl)-5,6-dimethyl-1,4-oxazepane;molecular hydrogen;hydrofluoride
CID 176951651

Frequently Asked Questions

What is the IUPAC name of 4-[2,8-dimethyl-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-7,8-dihydronaphthalen-2-amine?
The IUPAC name of 4-[2,8-dimethyl-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-7,8-dihydronaphthalen-2-amine (CID 176950944) is 4-[2,8-dimethyl-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-7,8-dihydronaphthalen-2-amine.
What is the SMILES notation for 4-[2,8-dimethyl-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-7,8-dihydronaphthalen-2-amine?
The canonical SMILES for 4-[2,8-dimethyl-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-7,8-dihydronaphthalen-2-amine is C#CC1=C(F)CCc2cc(N)cc(-c3ncc4c(N5CCOCC(C)C5)nc(C)nc4c3C)c21.
What is the InChIKey of 4-[2,8-dimethyl-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-7,8-dihydronaphthalen-2-amine?
The InChIKey is ZLCSMLYHLLNUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O/c1-5-20-23(28)7-6-18-10-19(29)11-21(24(18)20)25-16(3)26-22(12-30-25)27(32-17(4)31-26)33-8-9-34-14-15(2)13-33/h1,10-12,15H,6-9,13-14,29H2,2-4H3.
What are the key properties of 4-[2,8-dimethyl-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-7,8-dihydronaphthalen-2-amine?
4-[2,8-dimethyl-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-7,8-dihydronaphthalen-2-amine has a molecular weight of 457.55 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,8-dimethyl-4-(6-methyl-1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoro-7,8-dihydronaphthalen-2-amine is sourced from PubChem (CID 176950944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).