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

C21H28FN5O2 — CID 138665448

IUPAC3-(fluoromethyl)-7-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(ncn(CF)c2=O)C1)=C(C)C
InChIInChI=1S/C21H28FN5O2/c1-13(2)17(14(3)18(23-5)25-21(4)7-8-21)20(29)26-9-6-15-16(10-26)24-12-27(11-22)19(15)28/h12,25H,5-11H2,1-4H3/b18-14-
InChIKeyROMYAUAGMRGXGI-JXAWBTAJSA-N
MW401.49 g/mol
LogP2.47
Rot. Bonds6

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

3-(fluoromethyl)-7-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 138665448) has the molecular formula C21H28FN5O2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 3-(fluoromethyl)-7-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(fluoromethyl)-7-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID138665448
Molecular FormulaC21H28FN5O2
Molecular Weight401.49 g/mol
Exact Mass401.22
IUPAC Name3-(fluoromethyl)-7-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(ncn(CF)c2=O)C1)=C(C)C
InChIInChI=1S/C21H28FN5O2/c1-13(2)17(14(3)18(23-5)25-21(4)7-8-21)20(29)26-9-6-15-16(10-26)24-12-27(11-22)19(15)28/h12,25H,5-11H2,1-4H3/b18-14-
InChIKeyROMYAUAGMRGXGI-JXAWBTAJSA-N
XLogP2.47
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-7-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(fluoromethyl)-7-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 138665448) is 3-(fluoromethyl)-7-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(fluoromethyl)-7-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(fluoromethyl)-7-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(ncn(CF)c2=O)C1)=C(C)C.
What is the InChIKey of 3-(fluoromethyl)-7-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is ROMYAUAGMRGXGI-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H28FN5O2/c1-13(2)17(14(3)18(23-5)25-21(4)7-8-21)20(29)26-9-6-15-16(10-26)24-12-27(11-22)19(15)28/h12,25H,5-11H2,1-4H3/b18-14-.
What are the key properties of 3-(fluoromethyl)-7-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
3-(fluoromethyl)-7-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 401.49 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(fluoromethyl)-7-[3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]but-2-enoyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 138665448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).