2-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine

C22H30ClFN4O2 — CID 87286690

IUPAC2-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine
SMILESCC(C)Oc1cc(CN2CCC(Nc3nc(Cl)ncc3F)CC2)cc(OC(C)C)c1
InChIInChI=1S/C22H30ClFN4O2/c1-14(2)29-18-9-16(10-19(11-18)30-15(3)4)13-28-7-5-17(6-8-28)26-21-20(24)12-25-22(23)27-21/h9-12,14-15,17H,5-8,13H2,1-4H3,(H,25,26,27)
InChIKeyBJOZHPFBBDOSDH-UHFFFAOYSA-N
MW436.96 g/mol
LogP4.92
Rot. Bonds8

About 2-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine

2-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine (PubChem CID 87286690) has the molecular formula C22H30ClFN4O2 and a molecular weight of 436.96 g/mol. Its IUPAC name is 2-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine
PubChem CID87286690
Molecular FormulaC22H30ClFN4O2
Molecular Weight436.96 g/mol
Exact Mass436.20
IUPAC Name2-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine
SMILESCC(C)Oc1cc(CN2CCC(Nc3nc(Cl)ncc3F)CC2)cc(OC(C)C)c1
InChIInChI=1S/C22H30ClFN4O2/c1-14(2)29-18-9-16(10-19(11-18)30-15(3)4)13-28-7-5-17(6-8-28)26-21-20(24)12-25-22(23)27-21/h9-12,14-15,17H,5-8,13H2,1-4H3,(H,25,26,27)
InChIKeyBJOZHPFBBDOSDH-UHFFFAOYSA-N
XLogP4.92
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine (CID 87286690) is 2-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine is CC(C)Oc1cc(CN2CCC(Nc3nc(Cl)ncc3F)CC2)cc(OC(C)C)c1.
What is the InChIKey of 2-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine?
The InChIKey is BJOZHPFBBDOSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClFN4O2/c1-14(2)29-18-9-16(10-19(11-18)30-15(3)4)13-28-7-5-17(6-8-28)26-21-20(24)12-25-22(23)27-21/h9-12,14-15,17H,5-8,13H2,1-4H3,(H,25,26,27).
What are the key properties of 2-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine?
2-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine has a molecular weight of 436.96 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[[3,5-di(propan-2-yloxy)phenyl]methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 87286690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).