N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-(5-methyl-2-pyridinyl)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

C28H28FN5O — CID 69092293

IUPACN-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-(5-methyl-2-pyridinyl)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CCN(c2ccccc2)c2ncnc3c2CN(c2ccc(C)cn2)CC3)cc1F
InChIInChI=1S/C28H28FN5O/c1-20-8-11-27(30-17-20)33-14-13-25-23(18-33)28(32-19-31-25)34(22-6-4-3-5-7-22)15-12-21-9-10-26(35-2)24(29)16-21/h3-11,16-17,19H,12-15,18H2,1-2H3
InChIKeyVWXDFLFMZDTXSB-UHFFFAOYSA-N
MW469.56 g/mol
LogP5.27
Rot. Bonds7

About N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-(5-methyl-2-pyridinyl)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine

N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-(5-methyl-2-pyridinyl)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 69092293) has the molecular formula C28H28FN5O and a molecular weight of 469.56 g/mol. Its IUPAC name is N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-(5-methyl-2-pyridinyl)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-(5-methyl-2-pyridinyl)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
PubChem CID69092293
Molecular FormulaC28H28FN5O
Molecular Weight469.56 g/mol
Exact Mass469.23
IUPAC NameN-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-(5-methyl-2-pyridinyl)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CCN(c2ccccc2)c2ncnc3c2CN(c2ccc(C)cn2)CC3)cc1F
InChIInChI=1S/C28H28FN5O/c1-20-8-11-27(30-17-20)33-14-13-25-23(18-33)28(32-19-31-25)34(22-6-4-3-5-7-22)15-12-21-9-10-26(35-2)24(29)16-21/h3-11,16-17,19H,12-15,18H2,1-2H3
InChIKeyVWXDFLFMZDTXSB-UHFFFAOYSA-N
XLogP5.27
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-(5-methyl-2-pyridinyl)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-(5-methyl-2-pyridinyl)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine (CID 69092293) is N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-(5-methyl-2-pyridinyl)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-(5-methyl-2-pyridinyl)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-(5-methyl-2-pyridinyl)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is COc1ccc(CCN(c2ccccc2)c2ncnc3c2CN(c2ccc(C)cn2)CC3)cc1F.
What is the InChIKey of N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-(5-methyl-2-pyridinyl)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is VWXDFLFMZDTXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O/c1-20-8-11-27(30-17-20)33-14-13-25-23(18-33)28(32-19-31-25)34(22-6-4-3-5-7-22)15-12-21-9-10-26(35-2)24(29)16-21/h3-11,16-17,19H,12-15,18H2,1-2H3.
What are the key properties of N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-(5-methyl-2-pyridinyl)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine?
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-(5-methyl-2-pyridinyl)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 469.56 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-6-(5-methyl-2-pyridinyl)-N-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 69092293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).