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

C23H32FN5O3 — CID 138666502

IUPAC1-[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
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(nc(COC)nc2OCF)C1)=C(C)C
InChIInChI=1S/C23H32FN5O3/c1-14(2)19(15(3)20(25-5)28-23(4)8-9-23)22(30)29-10-7-16-17(11-29)26-18(12-31-6)27-21(16)32-13-24/h28H,5,7-13H2,1-4,6H3/b20-15-
InChIKeyLASGSUZITALZCM-HKWRFOASSA-N
MW445.54 g/mol
LogP3.22
Rot. Bonds9

About 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

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 (PubChem CID 138666502) has the molecular formula C23H32FN5O3 and a molecular weight of 445.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID138666502
Molecular FormulaC23H32FN5O3
Molecular Weight445.54 g/mol
Exact Mass445.25
IUPAC Name1-[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
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(nc(COC)nc2OCF)C1)=C(C)C
InChIInChI=1S/C23H32FN5O3/c1-14(2)19(15(3)20(25-5)28-23(4)8-9-23)22(30)29-10-7-16-17(11-29)26-18(12-31-6)27-21(16)32-13-24/h28H,5,7-13H2,1-4,6H3/b20-15-
InChIKeyLASGSUZITALZCM-HKWRFOASSA-N
XLogP3.22
TPSA88.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(nc(COC)nc2OCF)C1)=C(C)C.
What is the InChIKey of 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?
The InChIKey is LASGSUZITALZCM-HKWRFOASSA-N. The full InChI is InChI=1S/C23H32FN5O3/c1-14(2)19(15(3)20(25-5)28-23(4)8-9-23)22(30)29-10-7-16-17(11-29)26-18(12-31-6)27-21(16)32-13-24/h28H,5,7-13H2,1-4,6H3/b20-15-.
What are the key properties of 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?
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 has a molecular weight of 445.54 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138666502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).