5-fluoro-N-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-[2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]pyrimidin-4-amine

C24H27F4N5O — CID 166776077

IUPAC5-fluoro-N-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-[2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]pyrimidin-4-amine
SMILESC=C(/C=C\C(=C/C)C(F)(F)F)C1CCCN1c1ncnc(NCc2ccc(C)nc2OC)c1F
InChIInChI=1S/C24H27F4N5O/c1-5-18(24(26,27)28)11-8-15(2)19-7-6-12-33(19)22-20(25)21(30-14-31-22)29-13-17-10-9-16(3)32-23(17)34-4/h5,8-11,14,19H,2,6-7,12-13H2,1,3-4H3,(H,29,30,31)/b11-8-,18-5+
InChIKeyGRKCFHKFCNBQMJ-HZWHEIQJSA-N
MW477.51 g/mol
LogP5.53
Rot. Bonds8

About 5-fluoro-N-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-[2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]pyrimidin-4-amine

5-fluoro-N-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-[2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]pyrimidin-4-amine (PubChem CID 166776077) has the molecular formula C24H27F4N5O and a molecular weight of 477.51 g/mol. Its IUPAC name is 5-fluoro-N-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-[2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-N-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-[2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]pyrimidin-4-amine
PubChem CID166776077
Molecular FormulaC24H27F4N5O
Molecular Weight477.51 g/mol
Exact Mass477.22
IUPAC Name5-fluoro-N-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-[2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]pyrimidin-4-amine
SMILESC=C(/C=C\C(=C/C)C(F)(F)F)C1CCCN1c1ncnc(NCc2ccc(C)nc2OC)c1F
InChIInChI=1S/C24H27F4N5O/c1-5-18(24(26,27)28)11-8-15(2)19-7-6-12-33(19)22-20(25)21(30-14-31-22)29-13-17-10-9-16(3)32-23(17)34-4/h5,8-11,14,19H,2,6-7,12-13H2,1,3-4H3,(H,29,30,31)/b11-8-,18-5+
InChIKeyGRKCFHKFCNBQMJ-HZWHEIQJSA-N
XLogP5.53
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-[2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]pyrimidin-4-amine?
The IUPAC name of 5-fluoro-N-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-[2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]pyrimidin-4-amine (CID 166776077) is 5-fluoro-N-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-[2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-N-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-[2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-N-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-[2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]pyrimidin-4-amine is C=C(/C=C\C(=C/C)C(F)(F)F)C1CCCN1c1ncnc(NCc2ccc(C)nc2OC)c1F.
What is the InChIKey of 5-fluoro-N-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-[2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]pyrimidin-4-amine?
The InChIKey is GRKCFHKFCNBQMJ-HZWHEIQJSA-N. The full InChI is InChI=1S/C24H27F4N5O/c1-5-18(24(26,27)28)11-8-15(2)19-7-6-12-33(19)22-20(25)21(30-14-31-22)29-13-17-10-9-16(3)32-23(17)34-4/h5,8-11,14,19H,2,6-7,12-13H2,1,3-4H3,(H,29,30,31)/b11-8-,18-5+.
What are the key properties of 5-fluoro-N-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-[2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]pyrimidin-4-amine?
5-fluoro-N-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-[2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]pyrimidin-4-amine has a molecular weight of 477.51 g/mol, XLogP of 5.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-[2-[(3Z,5E)-5-(trifluoromethyl)hepta-1,3,5-trien-2-yl]pyrrolidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 166776077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).