6-[(2-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C27H32FN5O2 — CID 46072246

IUPAC6-[(2-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1cccc(Oc2nc(N3CCN(C)CC3)nc3c2CN(Cc2cc(C)ccc2F)CC3)c1
InChIInChI=1S/C27H32FN5O2/c1-19-7-8-24(28)20(15-19)17-32-10-9-25-23(18-32)26(35-22-6-4-5-21(16-22)34-3)30-27(29-25)33-13-11-31(2)12-14-33/h4-8,15-16H,9-14,17-18H2,1-3H3
InChIKeyBGXCSYSGYBEUCM-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.04
Rot. Bonds6

About 6-[(2-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[(2-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 46072246) has the molecular formula C27H32FN5O2 and a molecular weight of 477.58 g/mol. Its IUPAC name is 6-[(2-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name6-[(2-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
PubChem CID46072246
Molecular FormulaC27H32FN5O2
Molecular Weight477.58 g/mol
Exact Mass477.25
IUPAC Name6-[(2-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
SMILESCOc1cccc(Oc2nc(N3CCN(C)CC3)nc3c2CN(Cc2cc(C)ccc2F)CC3)c1
InChIInChI=1S/C27H32FN5O2/c1-19-7-8-24(28)20(15-19)17-32-10-9-25-23(18-32)26(35-22-6-4-5-21(16-22)34-3)30-27(29-25)33-13-11-31(2)12-14-33/h4-8,15-16H,9-14,17-18H2,1-3H3
InChIKeyBGXCSYSGYBEUCM-UHFFFAOYSA-N
XLogP4.04
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The IUPAC name of 6-[(2-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 46072246) is 6-[(2-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 6-[(2-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The canonical SMILES for 6-[(2-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is COc1cccc(Oc2nc(N3CCN(C)CC3)nc3c2CN(Cc2cc(C)ccc2F)CC3)c1.
What is the InChIKey of 6-[(2-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
The InChIKey is BGXCSYSGYBEUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O2/c1-19-7-8-24(28)20(15-19)17-32-10-9-25-23(18-32)26(35-22-6-4-5-21(16-22)34-3)30-27(29-25)33-13-11-31(2)12-14-33/h4-8,15-16H,9-14,17-18H2,1-3H3.
What are the key properties of 6-[(2-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?
6-[(2-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 477.58 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluoro-5-methylphenyl)methyl]-4-(3-methoxyphenoxy)-2-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 46072246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).