methyl 2-[[6-[(4-fluorophenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-methylbutanoate

C25H28FN5O2 — CID 46953435

IUPACmethyl 2-[[6-[(4-fluorophenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nc(-c2ccccn2)nc2c1CN(Cc1ccc(F)cc1)CC2)C(C)C
InChIInChI=1S/C25H28FN5O2/c1-16(2)22(25(32)33-3)29-23-19-15-31(14-17-7-9-18(26)10-8-17)13-11-20(19)28-24(30-23)21-6-4-5-12-27-21/h4-10,12,16,22H,11,13-15H2,1-3H3,(H,28,29,30)
InChIKeyKRHBVPNDXITBQO-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.85
Rot. Bonds7

About methyl 2-[[6-[(4-fluorophenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-methylbutanoate

methyl 2-[[6-[(4-fluorophenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-methylbutanoate (PubChem CID 46953435) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is methyl 2-[[6-[(4-fluorophenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[6-[(4-fluorophenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-methylbutanoate
PubChem CID46953435
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Namemethyl 2-[[6-[(4-fluorophenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1nc(-c2ccccn2)nc2c1CN(Cc1ccc(F)cc1)CC2)C(C)C
InChIInChI=1S/C25H28FN5O2/c1-16(2)22(25(32)33-3)29-23-19-15-31(14-17-7-9-18(26)10-8-17)13-11-20(19)28-24(30-23)21-6-4-5-12-27-21/h4-10,12,16,22H,11,13-15H2,1-3H3,(H,28,29,30)
InChIKeyKRHBVPNDXITBQO-UHFFFAOYSA-N
XLogP3.85
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[6-[(4-fluorophenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-methylbutanoate with MolForge

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Related Compounds

2-N-[7-[(4-fluorophenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 110215266
7-[(4-fluorophenyl)methyl]-N-(3-propan-2-yloxypropyl)-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 95799511
N-(3-ethoxypropyl)-6-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 46950835
2-N-[7-[(4-methoxyphenyl)methyl]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 46953423
1-[4-[(4-fluorophenyl)methylamino]-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 70780138
4-(azepan-1-yl)-6-[(3-methoxyphenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 5260975
1-[4-(2-hydroxyethylamino)-2-pyridin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 70724655
methyl 3-methyl-2-[methyl-(2-pyridin-2-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]butanoate
CID 157030331
2-amino-6-[(4-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919807
3-benzhydryl-2-methyl-6-[(4-pyridin-2-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one
CID 59314833
6-[[3-(ethoxymethyl)-4-methoxyphenyl]methyl]-2-pyridin-2-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136707329
N-butan-2-yl-2-[[6-[(4-fluorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 135631328

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[(4-fluorophenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[6-[(4-fluorophenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-methylbutanoate (CID 46953435) is methyl 2-[[6-[(4-fluorophenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[6-[(4-fluorophenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[6-[(4-fluorophenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-methylbutanoate is COC(=O)C(Nc1nc(-c2ccccn2)nc2c1CN(Cc1ccc(F)cc1)CC2)C(C)C.
What is the InChIKey of methyl 2-[[6-[(4-fluorophenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-methylbutanoate?
The InChIKey is KRHBVPNDXITBQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-16(2)22(25(32)33-3)29-23-19-15-31(14-17-7-9-18(26)10-8-17)13-11-20(19)28-24(30-23)21-6-4-5-12-27-21/h4-10,12,16,22H,11,13-15H2,1-3H3,(H,28,29,30).
What are the key properties of methyl 2-[[6-[(4-fluorophenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-methylbutanoate?
methyl 2-[[6-[(4-fluorophenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-methylbutanoate has a molecular weight of 449.53 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[(4-fluorophenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 46953435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).