1-[4-(fluoromethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one

C21H28FN5O2 — CID 138665449

IUPAC1-[4-(fluoromethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(ncnc2OCF)C1)=C(C)C
InChIInChI=1S/C21H28FN5O2/c1-13(2)17(14(3)18(23-5)26-21(4)7-8-21)20(28)27-9-6-15-16(10-27)24-12-25-19(15)29-11-22/h12,26H,5-11H2,1-4H3/b18-14-
InChIKeyPSWQPJQGMROXKK-JXAWBTAJSA-N
MW401.49 g/mol
LogP3.08
Rot. Bonds7

About 1-[4-(fluoromethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one

1-[4-(fluoromethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one (PubChem CID 138665449) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 1-[4-(fluoromethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[4-(fluoromethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
PubChem CID138665449
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name1-[4-(fluoromethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(ncnc2OCF)C1)=C(C)C
InChIInChI=1S/C21H28FN5O2/c1-13(2)17(14(3)18(23-5)26-21(4)7-8-21)20(28)27-9-6-15-16(10-27)24-12-25-19(15)29-11-22/h12,26H,5-11H2,1-4H3/b18-14-
InChIKeyPSWQPJQGMROXKK-JXAWBTAJSA-N
XLogP3.08
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(fluoromethoxy)-2-(methoxymethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
CID 138666502
2-(2,4-dimethoxy-6-methylpyrimidin-5-yl)-N-[1-(4-methylpiperidin-1-yl)butan-2-yl]acetamide
CID 16673946
2-(2,4-dimethoxy-6-methylpyrimidin-5-yl)-N-(1-piperidin-1-ylbutan-2-yl)acetamide
CID 16674002
4-Methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 22707067
7-Methanidyl-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-7-ium
CID 58778084
4-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylic acid
CID 90722410
7-Boc-4-methoxy-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 129319723
1-(4-ethoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
CID 138665450
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propan-2-yloxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one
CID 138665603
(3E)-1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-[[(1-methylcyclopropyl)amino]-(methylideneamino)methylidene]-2-propan-2-ylidenepentan-1-one
CID 138665643
1-(4-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one
CID 138665646
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one
CID 138665875

Frequently Asked Questions

What is the IUPAC name of 1-[4-(fluoromethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The IUPAC name of 1-[4-(fluoromethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one (CID 138665449) is 1-[4-(fluoromethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one.
What is the SMILES notation for 1-[4-(fluoromethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The canonical SMILES for 1-[4-(fluoromethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(ncnc2OCF)C1)=C(C)C.
What is the InChIKey of 1-[4-(fluoromethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
The InChIKey is PSWQPJQGMROXKK-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-13(2)17(14(3)18(23-5)26-21(4)7-8-21)20(28)27-9-6-15-16(10-27)24-12-25-19(15)29-11-22/h12,26H,5-11H2,1-4H3/b18-14-.
What are the key properties of 1-[4-(fluoromethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one?
1-[4-(fluoromethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one has a molecular weight of 401.49 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(fluoromethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-en-1-one is sourced from PubChem (CID 138665449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).