N-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-7-methoxy-2,6-dimethylpyrido[2,3-d]pyrimidin-4-amine

C18H18F3N5O — CID 168949065

IUPACN-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-7-methoxy-2,6-dimethylpyrido[2,3-d]pyrimidin-4-amine
SMILESCOc1nc2nc(C)nc(NCc3cccc(C(N)(F)F)c3F)c2cc1C
InChIInChI=1S/C18H18F3N5O/c1-9-7-12-15(24-10(2)25-16(12)26-17(9)27-3)23-8-11-5-4-6-13(14(11)19)18(20,21)22/h4-7H,8,22H2,1-3H3,(H,23,24,25,26)
InChIKeyDQZSOFVMVWBPNU-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.41
Rot. Bonds5

About N-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-7-methoxy-2,6-dimethylpyrido[2,3-d]pyrimidin-4-amine

N-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-7-methoxy-2,6-dimethylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 168949065) has the molecular formula C18H18F3N5O and a molecular weight of 377.37 g/mol. Its IUPAC name is N-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-7-methoxy-2,6-dimethylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-7-methoxy-2,6-dimethylpyrido[2,3-d]pyrimidin-4-amine
PubChem CID168949065
Molecular FormulaC18H18F3N5O
Molecular Weight377.37 g/mol
Exact Mass377.15
IUPAC NameN-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-7-methoxy-2,6-dimethylpyrido[2,3-d]pyrimidin-4-amine
SMILESCOc1nc2nc(C)nc(NCc3cccc(C(N)(F)F)c3F)c2cc1C
InChIInChI=1S/C18H18F3N5O/c1-9-7-12-15(24-10(2)25-16(12)26-17(9)27-3)23-8-11-5-4-6-13(14(11)19)18(20,21)22/h4-7H,8,22H2,1-3H3,(H,23,24,25,26)
InChIKeyDQZSOFVMVWBPNU-UHFFFAOYSA-N
XLogP3.41
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-7-methoxy-2,6-dimethylpyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-7-methoxy-2,6-dimethylpyrido[2,3-d]pyrimidin-4-amine (CID 168949065) is N-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-7-methoxy-2,6-dimethylpyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-7-methoxy-2,6-dimethylpyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-7-methoxy-2,6-dimethylpyrido[2,3-d]pyrimidin-4-amine is COc1nc2nc(C)nc(NCc3cccc(C(N)(F)F)c3F)c2cc1C.
What is the InChIKey of N-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-7-methoxy-2,6-dimethylpyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is DQZSOFVMVWBPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O/c1-9-7-12-15(24-10(2)25-16(12)26-17(9)27-3)23-8-11-5-4-6-13(14(11)19)18(20,21)22/h4-7H,8,22H2,1-3H3,(H,23,24,25,26).
What are the key properties of N-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-7-methoxy-2,6-dimethylpyrido[2,3-d]pyrimidin-4-amine?
N-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-7-methoxy-2,6-dimethylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 377.37 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[amino(difluoro)methyl]-2-fluorophenyl]methyl]-7-methoxy-2,6-dimethylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 168949065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).