5-chloro-2-[[2-fluoro-5-methyl-4-[(2S,4S)-2-methylpiperidin-4-yl]phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine

C23H27ClFN5 — CID 58254992

IUPAC5-chloro-2-[[2-fluoro-5-methyl-4-[(2S,4S)-2-methylpiperidin-4-yl]phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine
SMILESCc1cc(Cc2nc(Cc3cc(C)c([C@H]4CCN[C@@H](C)C4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C23H27ClFN5/c1-13-6-17(21(25)11-19(13)16-4-5-26-14(2)7-16)9-23-27-12-20(24)22(28-23)10-18-8-15(3)29-30-18/h6,8,11-12,14,16,26H,4-5,7,9-10H2,1-3H3,(H,29,30)/t14-,16-/m0/s1
InChIKeyKJBSJWVVGJTFPU-HOCLYGCPSA-N
MW427.96 g/mol
LogP4.65
Rot. Bonds5

About 5-chloro-2-[[2-fluoro-5-methyl-4-[(2S,4S)-2-methylpiperidin-4-yl]phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine

5-chloro-2-[[2-fluoro-5-methyl-4-[(2S,4S)-2-methylpiperidin-4-yl]phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine (PubChem CID 58254992) has the molecular formula C23H27ClFN5 and a molecular weight of 427.96 g/mol. Its IUPAC name is 5-chloro-2-[[2-fluoro-5-methyl-4-[(2S,4S)-2-methylpiperidin-4-yl]phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[[2-fluoro-5-methyl-4-[(2S,4S)-2-methylpiperidin-4-yl]phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine
PubChem CID58254992
Molecular FormulaC23H27ClFN5
Molecular Weight427.96 g/mol
Exact Mass427.19
IUPAC Name5-chloro-2-[[2-fluoro-5-methyl-4-[(2S,4S)-2-methylpiperidin-4-yl]phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine
SMILESCc1cc(Cc2nc(Cc3cc(C)c([C@H]4CCN[C@@H](C)C4)cc3F)ncc2Cl)n[nH]1
InChIInChI=1S/C23H27ClFN5/c1-13-6-17(21(25)11-19(13)16-4-5-26-14(2)7-16)9-23-27-12-20(24)22(28-23)10-18-8-15(3)29-30-18/h6,8,11-12,14,16,26H,4-5,7,9-10H2,1-3H3,(H,29,30)/t14-,16-/m0/s1
InChIKeyKJBSJWVVGJTFPU-HOCLYGCPSA-N
XLogP4.65
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-chloro-2-[[2-fluoro-5-methyl-4-[(2S,4S)-2-methylpiperidin-4-yl]phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[2-fluoro-5-methyl-4-[(2S,4S)-2-methylpiperidin-4-yl]phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine?
The IUPAC name of 5-chloro-2-[[2-fluoro-5-methyl-4-[(2S,4S)-2-methylpiperidin-4-yl]phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine (CID 58254992) is 5-chloro-2-[[2-fluoro-5-methyl-4-[(2S,4S)-2-methylpiperidin-4-yl]phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine.
What is the SMILES notation for 5-chloro-2-[[2-fluoro-5-methyl-4-[(2S,4S)-2-methylpiperidin-4-yl]phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine?
The canonical SMILES for 5-chloro-2-[[2-fluoro-5-methyl-4-[(2S,4S)-2-methylpiperidin-4-yl]phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine is Cc1cc(Cc2nc(Cc3cc(C)c([C@H]4CCN[C@@H](C)C4)cc3F)ncc2Cl)n[nH]1.
What is the InChIKey of 5-chloro-2-[[2-fluoro-5-methyl-4-[(2S,4S)-2-methylpiperidin-4-yl]phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine?
The InChIKey is KJBSJWVVGJTFPU-HOCLYGCPSA-N. The full InChI is InChI=1S/C23H27ClFN5/c1-13-6-17(21(25)11-19(13)16-4-5-26-14(2)7-16)9-23-27-12-20(24)22(28-23)10-18-8-15(3)29-30-18/h6,8,11-12,14,16,26H,4-5,7,9-10H2,1-3H3,(H,29,30)/t14-,16-/m0/s1.
What are the key properties of 5-chloro-2-[[2-fluoro-5-methyl-4-[(2S,4S)-2-methylpiperidin-4-yl]phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine?
5-chloro-2-[[2-fluoro-5-methyl-4-[(2S,4S)-2-methylpiperidin-4-yl]phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine has a molecular weight of 427.96 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[2-fluoro-5-methyl-4-[(2S,4S)-2-methylpiperidin-4-yl]phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrimidine is sourced from PubChem (CID 58254992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).