methanimidoyl 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]-5-fluorobenzenecarboximidate

C20H16ClFN6OS — CID 138546325

IUPACmethanimidoyl 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]-5-fluorobenzenecarboximidate
SMILES[H]/N=C(\O/C=N/[H])c1cc(F)cc(-c2cc(Cl)c(C3Cc4nc(C)ncc4C(N)=N3)s2)c1
InChIInChI=1S/C20H16ClFN6OS/c1-9-26-7-13-15(27-9)6-16(28-19(13)24)18-14(21)5-17(30-18)10-2-11(4-12(22)3-10)20(25)29-8-23/h2-5,7-8,16,23,25H,6H2,1H3,(H2,24,28)/b23-8+,25-20-
InChIKeyNSMYILPFYBMDJX-AAHXBTKCSA-N
MW442.91 g/mol
LogP4.26
Rot. Bonds4

About methanimidoyl 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]-5-fluorobenzenecarboximidate

methanimidoyl 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]-5-fluorobenzenecarboximidate (PubChem CID 138546325) has the molecular formula C20H16ClFN6OS and a molecular weight of 442.91 g/mol. Its IUPAC name is methanimidoyl 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]-5-fluorobenzenecarboximidate.

Molecular Properties

Compound Namemethanimidoyl 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]-5-fluorobenzenecarboximidate
PubChem CID138546325
Molecular FormulaC20H16ClFN6OS
Molecular Weight442.91 g/mol
Exact Mass442.08
IUPAC Namemethanimidoyl 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]-5-fluorobenzenecarboximidate
SMILES[H]/N=C(\O/C=N/[H])c1cc(F)cc(-c2cc(Cl)c(C3Cc4nc(C)ncc4C(N)=N3)s2)c1
InChIInChI=1S/C20H16ClFN6OS/c1-9-26-7-13-15(27-9)6-16(28-19(13)24)18-14(21)5-17(30-18)10-2-11(4-12(22)3-10)20(25)29-8-23/h2-5,7-8,16,23,25H,6H2,1H3,(H2,24,28)/b23-8+,25-20-
InChIKeyNSMYILPFYBMDJX-AAHXBTKCSA-N
XLogP4.26
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.91
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanimidoyl 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]-5-fluorobenzenecarboximidate?
The IUPAC name of methanimidoyl 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]-5-fluorobenzenecarboximidate (CID 138546325) is methanimidoyl 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]-5-fluorobenzenecarboximidate.
What is the SMILES notation for methanimidoyl 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]-5-fluorobenzenecarboximidate?
The canonical SMILES for methanimidoyl 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]-5-fluorobenzenecarboximidate is [H]/N=C(\O/C=N/[H])c1cc(F)cc(-c2cc(Cl)c(C3Cc4nc(C)ncc4C(N)=N3)s2)c1.
What is the InChIKey of methanimidoyl 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]-5-fluorobenzenecarboximidate?
The InChIKey is NSMYILPFYBMDJX-AAHXBTKCSA-N. The full InChI is InChI=1S/C20H16ClFN6OS/c1-9-26-7-13-15(27-9)6-16(28-19(13)24)18-14(21)5-17(30-18)10-2-11(4-12(22)3-10)20(25)29-8-23/h2-5,7-8,16,23,25H,6H2,1H3,(H2,24,28)/b23-8+,25-20-.
What are the key properties of methanimidoyl 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]-5-fluorobenzenecarboximidate?
methanimidoyl 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]-5-fluorobenzenecarboximidate has a molecular weight of 442.91 g/mol, XLogP of 4.26, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanimidoyl 3-[5-(5-amino-2-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]-5-fluorobenzenecarboximidate is sourced from PubChem (CID 138546325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).