methanimidoyl 3-[5-(5-amino-8,8-difluoro-7H-pyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzenecarboximidate

C19H13ClF2N6OS — CID 138546383

IUPACmethanimidoyl 3-[5-(5-amino-8,8-difluoro-7H-pyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzenecarboximidate
SMILES[H]/N=C(\O/C=N/[H])c1cccc(-c2cc(Cl)c(C3N=C(N)c4cncnc4C3(F)F)s2)c1
InChIInChI=1S/C19H13ClF2N6OS/c20-12-5-13(9-2-1-3-10(4-9)18(25)29-7-23)30-14(12)16-19(21,22)15-11(17(24)28-16)6-26-8-27-15/h1-8,16,23,25H,(H2,24,28)/b23-7+,25-18-
InChIKeyWRBDJXZLYSYMDY-YXUOJBDGSA-N
MW446.87 g/mol
LogP4.36
Rot. Bonds4

About methanimidoyl 3-[5-(5-amino-8,8-difluoro-7H-pyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzenecarboximidate

methanimidoyl 3-[5-(5-amino-8,8-difluoro-7H-pyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzenecarboximidate (PubChem CID 138546383) has the molecular formula C19H13ClF2N6OS and a molecular weight of 446.87 g/mol. Its IUPAC name is methanimidoyl 3-[5-(5-amino-8,8-difluoro-7H-pyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzenecarboximidate.

Molecular Properties

Compound Namemethanimidoyl 3-[5-(5-amino-8,8-difluoro-7H-pyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzenecarboximidate
PubChem CID138546383
Molecular FormulaC19H13ClF2N6OS
Molecular Weight446.87 g/mol
Exact Mass446.05
IUPAC Namemethanimidoyl 3-[5-(5-amino-8,8-difluoro-7H-pyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzenecarboximidate
SMILES[H]/N=C(\O/C=N/[H])c1cccc(-c2cc(Cl)c(C3N=C(N)c4cncnc4C3(F)F)s2)c1
InChIInChI=1S/C19H13ClF2N6OS/c20-12-5-13(9-2-1-3-10(4-9)18(25)29-7-23)30-14(12)16-19(21,22)15-11(17(24)28-16)6-26-8-27-15/h1-8,16,23,25H,(H2,24,28)/b23-7+,25-18-
InChIKeyWRBDJXZLYSYMDY-YXUOJBDGSA-N
XLogP4.36
TPSA121.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 54.36
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-8,8-difluoro-7H-pyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzenecarboximidate?
The IUPAC name of methanimidoyl 3-[5-(5-amino-8,8-difluoro-7H-pyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzenecarboximidate (CID 138546383) is methanimidoyl 3-[5-(5-amino-8,8-difluoro-7H-pyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzenecarboximidate.
What is the SMILES notation for methanimidoyl 3-[5-(5-amino-8,8-difluoro-7H-pyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzenecarboximidate?
The canonical SMILES for methanimidoyl 3-[5-(5-amino-8,8-difluoro-7H-pyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzenecarboximidate is [H]/N=C(\O/C=N/[H])c1cccc(-c2cc(Cl)c(C3N=C(N)c4cncnc4C3(F)F)s2)c1.
What is the InChIKey of methanimidoyl 3-[5-(5-amino-8,8-difluoro-7H-pyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzenecarboximidate?
The InChIKey is WRBDJXZLYSYMDY-YXUOJBDGSA-N. The full InChI is InChI=1S/C19H13ClF2N6OS/c20-12-5-13(9-2-1-3-10(4-9)18(25)29-7-23)30-14(12)16-19(21,22)15-11(17(24)28-16)6-26-8-27-15/h1-8,16,23,25H,(H2,24,28)/b23-7+,25-18-.
What are the key properties of methanimidoyl 3-[5-(5-amino-8,8-difluoro-7H-pyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzenecarboximidate?
methanimidoyl 3-[5-(5-amino-8,8-difluoro-7H-pyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzenecarboximidate has a molecular weight of 446.87 g/mol, XLogP of 4.36, 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-8,8-difluoro-7H-pyrido[4,3-d]pyrimidin-7-yl)-4-chlorothiophen-2-yl]benzenecarboximidate is sourced from PubChem (CID 138546383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).