6-[(3R,4S)-3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(methylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-ylpyrimidin-4-amine

C25H33F2N7 — CID 86268203

IUPAC6-[(3R,4S)-3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(methylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-ylpyrimidin-4-amine
SMILESCNCCn1cc(-c2ccc(F)c(C)c2)nc1[C@@H]1CCN(c2ncnc(N)c2C(C)C)C[C@@H]1F
InChIInChI=1S/C25H33F2N7/c1-15(2)22-23(28)30-14-31-25(22)33-9-7-18(20(27)12-33)24-32-21(13-34(24)10-8-29-4)17-5-6-19(26)16(3)11-17/h5-6,11,13-15,18,20,29H,7-10,12H2,1-4H3,(H2,28,30,31)/t18-,20+/m1/s1
InChIKeyHTWLRLMWASQHEU-QUCCMNQESA-N
MW469.58 g/mol
LogP4.04
Rot. Bonds7

About 6-[(3R,4S)-3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(methylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-ylpyrimidin-4-amine

6-[(3R,4S)-3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(methylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-ylpyrimidin-4-amine (PubChem CID 86268203) has the molecular formula C25H33F2N7 and a molecular weight of 469.58 g/mol. Its IUPAC name is 6-[(3R,4S)-3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(methylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(3R,4S)-3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(methylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-ylpyrimidin-4-amine
PubChem CID86268203
Molecular FormulaC25H33F2N7
Molecular Weight469.58 g/mol
Exact Mass469.28
IUPAC Name6-[(3R,4S)-3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(methylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-ylpyrimidin-4-amine
SMILESCNCCn1cc(-c2ccc(F)c(C)c2)nc1[C@@H]1CCN(c2ncnc(N)c2C(C)C)C[C@@H]1F
InChIInChI=1S/C25H33F2N7/c1-15(2)22-23(28)30-14-31-25(22)33-9-7-18(20(27)12-33)24-32-21(13-34(24)10-8-29-4)17-5-6-19(26)16(3)11-17/h5-6,11,13-15,18,20,29H,7-10,12H2,1-4H3,(H2,28,30,31)/t18-,20+/m1/s1
InChIKeyHTWLRLMWASQHEU-QUCCMNQESA-N
XLogP4.04
TPSA84.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[(3R,4S)-3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(methylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-ylpyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4S)-3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(methylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-[(3R,4S)-3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(methylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-ylpyrimidin-4-amine (CID 86268203) is 6-[(3R,4S)-3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(methylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-[(3R,4S)-3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(methylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-[(3R,4S)-3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(methylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-ylpyrimidin-4-amine is CNCCn1cc(-c2ccc(F)c(C)c2)nc1[C@@H]1CCN(c2ncnc(N)c2C(C)C)C[C@@H]1F.
What is the InChIKey of 6-[(3R,4S)-3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(methylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-ylpyrimidin-4-amine?
The InChIKey is HTWLRLMWASQHEU-QUCCMNQESA-N. The full InChI is InChI=1S/C25H33F2N7/c1-15(2)22-23(28)30-14-31-25(22)33-9-7-18(20(27)12-33)24-32-21(13-34(24)10-8-29-4)17-5-6-19(26)16(3)11-17/h5-6,11,13-15,18,20,29H,7-10,12H2,1-4H3,(H2,28,30,31)/t18-,20+/m1/s1.
What are the key properties of 6-[(3R,4S)-3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(methylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-ylpyrimidin-4-amine?
6-[(3R,4S)-3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(methylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-ylpyrimidin-4-amine has a molecular weight of 469.58 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4S)-3-fluoro-4-[4-(4-fluoro-3-methylphenyl)-1-[2-(methylamino)ethyl]imidazol-2-yl]piperidin-1-yl]-5-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 86268203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).