N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine

C25H30FN5O2 — CID 24872409

IUPACN-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3ncc(-c4cccnc4)cn3)CC2)cc(OCC)c1F
InChIInChI=1S/C25H30FN5O2/c1-3-32-22-12-18(13-23(24(22)26)33-4-2)17-31-10-7-21(8-11-31)30-25-28-15-20(16-29-25)19-6-5-9-27-14-19/h5-6,9,12-16,21H,3-4,7-8,10-11,17H2,1-2H3,(H,28,29,30)
InChIKeyQULHEEWIDMNTOQ-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.55
Rot. Bonds9

About N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine

N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine (PubChem CID 24872409) has the molecular formula C25H30FN5O2 and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine
PubChem CID24872409
Molecular FormulaC25H30FN5O2
Molecular Weight451.55 g/mol
Exact Mass451.24
IUPAC NameN-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine
SMILESCCOc1cc(CN2CCC(Nc3ncc(-c4cccnc4)cn3)CC2)cc(OCC)c1F
InChIInChI=1S/C25H30FN5O2/c1-3-32-22-12-18(13-23(24(22)26)33-4-2)17-31-10-7-21(8-11-31)30-25-28-15-20(16-29-25)19-6-5-9-27-14-19/h5-6,9,12-16,21H,3-4,7-8,10-11,17H2,1-2H3,(H,28,29,30)
InChIKeyQULHEEWIDMNTOQ-UHFFFAOYSA-N
XLogP4.55
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(3,4-dimethoxyphenyl)-N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 68787116
N-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-methoxyphenyl)pyrimidin-2-amine
CID 68781594
1-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-2-[1-[(3-ethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-1,2-bis(5-pyridin-3-ylpyrimidin-2-yl)hydrazine
CID 90739560
1-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-(5-pyridin-3-ylpyrimidin-2-yl)hydrazine
CID 91569438
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]pyridin-3-amine
CID 24826627
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-ethylpyrimidin-2-amine
CID 68781049
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-(4-fluorophenyl)-1,3-oxazol-2-amine
CID 25133349
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5,5,7,7-tetramethylfuro[3,4-d]pyrimidin-2-amine
CID 68782738
N-[1-[[3-ethoxy-4-(2-methylpropoxy)phenyl]methyl]piperidin-4-yl]pyridin-3-amine
CID 24826467
N-[1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-4-yl]-5-propylpyrimidin-2-amine
CID 68779447
N-[1-[(3-ethoxy-4-pentoxyphenyl)methyl]piperidin-4-yl]pyrimidin-2-amine
CID 69151737
6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyridine-3-carboxamide
CID 24855392

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine (CID 24872409) is N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine is CCOc1cc(CN2CCC(Nc3ncc(-c4cccnc4)cn3)CC2)cc(OCC)c1F.
What is the InChIKey of N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is QULHEEWIDMNTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O2/c1-3-32-22-12-18(13-23(24(22)26)33-4-2)17-31-10-7-21(8-11-31)30-25-28-15-20(16-29-25)19-6-5-9-27-14-19/h5-6,9,12-16,21H,3-4,7-8,10-11,17H2,1-2H3,(H,28,29,30).
What are the key properties of N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine?
N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 451.55 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 24872409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).