butane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine

C21H25F3N4O — CID 177000532

IUPACbutane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
SMILESCCCC.COc1ccc2c(NCc3cccc(C(F)F)c3F)nc(C)nc2n1
InChIInChI=1S/C17H15F3N4O.C4H10/c1-9-22-16(12-6-7-13(25-2)24-17(12)23-9)21-8-10-4-3-5-11(14(10)18)15(19)20;1-3-4-2/h3-7,15H,8H2,1-2H3,(H,21,22,23,24);3-4H2,1-2H3
InChIKeyQEHUIYSELNNKDC-UHFFFAOYSA-N
MW406.45 g/mol
LogP5.84
Rot. Bonds6

About butane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine

butane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine (PubChem CID 177000532) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is butane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Namebutane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
PubChem CID177000532
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Namebutane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine
SMILESCCCC.COc1ccc2c(NCc3cccc(C(F)F)c3F)nc(C)nc2n1
InChIInChI=1S/C17H15F3N4O.C4H10/c1-9-22-16(12-6-7-13(25-2)24-17(12)23-9)21-8-10-4-3-5-11(14(10)18)15(19)20;1-3-4-2/h3-7,15H,8H2,1-2H3,(H,21,22,23,24);3-4H2,1-2H3
InChIKeyQEHUIYSELNNKDC-UHFFFAOYSA-N
XLogP5.84
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.45
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of butane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine (CID 177000532) is butane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for butane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for butane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine is CCCC.COc1ccc2c(NCc3cccc(C(F)F)c3F)nc(C)nc2n1.
What is the InChIKey of butane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is QEHUIYSELNNKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O.C4H10/c1-9-22-16(12-6-7-13(25-2)24-17(12)23-9)21-8-10-4-3-5-11(14(10)18)15(19)20;1-3-4-2/h3-7,15H,8H2,1-2H3,(H,21,22,23,24);3-4H2,1-2H3.
What are the key properties of butane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine?
butane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 406.45 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-7-methoxy-2-methylpyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 177000532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).