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

C24H29F2N5O — CID 68664978

IUPAC5-fluoro-2-N-[3-fluoro-4-(furan-3-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCN1C(C)(C)CC(Nc2nc(Nc3ccc(-c4ccoc4)c(F)c3)ncc2F)CC1(C)C
InChIInChI=1S/C24H29F2N5O/c1-23(2)11-17(12-24(3,4)31(23)5)28-21-20(26)13-27-22(30-21)29-16-6-7-18(19(25)10-16)15-8-9-32-14-15/h6-10,13-14,17H,11-12H2,1-5H3,(H2,27,28,29,30)
InChIKeyBPVHWPNWOWYNFT-UHFFFAOYSA-N
MW441.53 g/mol
LogP5.82
Rot. Bonds5

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

5-fluoro-2-N-[3-fluoro-4-(furan-3-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (PubChem CID 68664978) has the molecular formula C24H29F2N5O and a molecular weight of 441.53 g/mol. Its IUPAC name is 5-fluoro-2-N-[3-fluoro-4-(furan-3-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-2-N-[3-fluoro-4-(furan-3-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
PubChem CID68664978
Molecular FormulaC24H29F2N5O
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name5-fluoro-2-N-[3-fluoro-4-(furan-3-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
SMILESCN1C(C)(C)CC(Nc2nc(Nc3ccc(-c4ccoc4)c(F)c3)ncc2F)CC1(C)C
InChIInChI=1S/C24H29F2N5O/c1-23(2)11-17(12-24(3,4)31(23)5)28-21-20(26)13-27-22(30-21)29-16-6-7-18(19(25)10-16)15-8-9-32-14-15/h6-10,13-14,17H,11-12H2,1-5H3,(H2,27,28,29,30)
InChIKeyBPVHWPNWOWYNFT-UHFFFAOYSA-N
XLogP5.82
TPSA66.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.53
LogP ≤ 55.82
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-[3-fluoro-4-(furan-3-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-2-N-[3-fluoro-4-(furan-3-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine (CID 68664978) is 5-fluoro-2-N-[3-fluoro-4-(furan-3-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-2-N-[3-fluoro-4-(furan-3-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-2-N-[3-fluoro-4-(furan-3-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is CN1C(C)(C)CC(Nc2nc(Nc3ccc(-c4ccoc4)c(F)c3)ncc2F)CC1(C)C.
What is the InChIKey of 5-fluoro-2-N-[3-fluoro-4-(furan-3-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
The InChIKey is BPVHWPNWOWYNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O/c1-23(2)11-17(12-24(3,4)31(23)5)28-21-20(26)13-27-22(30-21)29-16-6-7-18(19(25)10-16)15-8-9-32-14-15/h6-10,13-14,17H,11-12H2,1-5H3,(H2,27,28,29,30).
What are the key properties of 5-fluoro-2-N-[3-fluoro-4-(furan-3-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine?
5-fluoro-2-N-[3-fluoro-4-(furan-3-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine has a molecular weight of 441.53 g/mol, XLogP of 5.82, 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-[3-fluoro-4-(furan-3-yl)phenyl]-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68664978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).