5-fluoro-2-N-[4-(furan-3-yl)-3-methylphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

C25H32FN5O — CID 68665515

IUPAC5-fluoro-2-N-[4-(furan-3-yl)-3-methylphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)ccc1-c1ccoc1
InChIInChI=1S/C25H32FN5O/c1-16-11-18(7-8-20(16)17-9-10-32-15-17)29-23-27-14-21(26)22(30-23)28-19-12-24(2,3)31(6)25(4,5)13-19/h7-11,14-15,19H,12-13H2,1-6H3,(H2,27,28,29,30)
InChIKeyLBOOLSLGLUPMBX-UHFFFAOYSA-N
MW437.56 g/mol
LogP5.99
Rot. Bonds5

About 5-fluoro-2-N-[4-(furan-3-yl)-3-methylphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine

5-fluoro-2-N-[4-(furan-3-yl)-3-methylphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 68665515) has the molecular formula C25H32FN5O and a molecular weight of 437.56 g/mol. Its IUPAC name is 5-fluoro-2-N-[4-(furan-3-yl)-3-methylphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[4-(furan-3-yl)-3-methylphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID68665515
Molecular FormulaC25H32FN5O
Molecular Weight437.56 g/mol
Exact Mass437.26
IUPAC Name5-fluoro-2-N-[4-(furan-3-yl)-3-methylphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCc1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)ccc1-c1ccoc1
InChIInChI=1S/C25H32FN5O/c1-16-11-18(7-8-20(16)17-9-10-32-15-17)29-23-27-14-21(26)22(30-23)28-19-12-24(2,3)31(6)25(4,5)13-19/h7-11,14-15,19H,12-13H2,1-6H3,(H2,27,28,29,30)
InChIKeyLBOOLSLGLUPMBX-UHFFFAOYSA-N
XLogP5.99
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-N-[4-(furan-3-yl)-3-methylphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[4-(furan-3-yl)-3-methylphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 68665515) is 5-fluoro-2-N-[4-(furan-3-yl)-3-methylphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[4-(furan-3-yl)-3-methylphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[4-(furan-3-yl)-3-methylphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is Cc1cc(Nc2ncc(F)c(NC3CC(C)(C)N(C)C(C)(C)C3)n2)ccc1-c1ccoc1.
What is the InChIKey of 5-fluoro-2-N-[4-(furan-3-yl)-3-methylphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is LBOOLSLGLUPMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O/c1-16-11-18(7-8-20(16)17-9-10-32-15-17)29-23-27-14-21(26)22(30-23)28-19-12-24(2,3)31(6)25(4,5)13-19/h7-11,14-15,19H,12-13H2,1-6H3,(H2,27,28,29,30).
What are the key properties of 5-fluoro-2-N-[4-(furan-3-yl)-3-methylphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
5-fluoro-2-N-[4-(furan-3-yl)-3-methylphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 437.56 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-N-[4-(furan-3-yl)-3-methylphenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68665515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).