4-(3-fluoro-4-methylphenyl)-2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile

C26H25F4N7O — CID 68824315

IUPAC4-(3-fluoro-4-methylphenyl)-2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(c4ncccc4C(F)(F)F)CC3)c2C#N)cc1F
InChIInChI=1S/C26H25F4N7O/c1-17-4-5-18(15-21(17)27)22-19(16-31)23(34-25(33-22)37-11-13-38-14-12-37)35-7-9-36(10-8-35)24-20(26(28,29)30)3-2-6-32-24/h2-6,15H,7-14H2,1H3
InChIKeyWAFWVWCHKHUABY-UHFFFAOYSA-N
MW527.53 g/mol
LogP4.04
Rot. Bonds4

About 4-(3-fluoro-4-methylphenyl)-2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile

4-(3-fluoro-4-methylphenyl)-2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 68824315) has the molecular formula C26H25F4N7O and a molecular weight of 527.53 g/mol. Its IUPAC name is 4-(3-fluoro-4-methylphenyl)-2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-fluoro-4-methylphenyl)-2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile
PubChem CID68824315
Molecular FormulaC26H25F4N7O
Molecular Weight527.53 g/mol
Exact Mass527.21
IUPAC Name4-(3-fluoro-4-methylphenyl)-2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile
SMILESCc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(c4ncccc4C(F)(F)F)CC3)c2C#N)cc1F
InChIInChI=1S/C26H25F4N7O/c1-17-4-5-18(15-21(17)27)22-19(16-31)23(34-25(33-22)37-11-13-38-14-12-37)35-7-9-36(10-8-35)24-20(26(28,29)30)3-2-6-32-24/h2-6,15H,7-14H2,1H3
InChIKeyWAFWVWCHKHUABY-UHFFFAOYSA-N
XLogP4.04
TPSA81.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-methylphenyl)-4-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazin-2-amine
CID 11562398
2-(4-methyl-3-morpholin-4-ylphenyl)pyridine-3-carbonitrile
CID 69486425
4-(4-fluorophenyl)-2-(3-methyl-5-oxo-4H-pyrazol-1-yl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 155816411
2-chloro-4-methyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1,3,5-triazine
CID 89165589
1-[6-(3,4-difluorophenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]-4-[3-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane
CID 142991038
4-(4-fluorophenyl)-2-methylsulfanyl-6-morpholin-4-ylpyrimidine-5-carbonitrile
CID 155809027
4-[4-[2-methylidene-4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-6-phenylpyrimidin-2-yl]morpholine
CID 158919491
2-fluoro-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 166601379
1-(oxan-4-yl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 172899349
3-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 155800265
1-(3-chloro-2-pyridinyl)-3-methylpiperazine;4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)benzonitrile
CID 142990648
(1Z,3E)-5-N,5-N-diethyl-3-[2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-4-yl]hexa-1,3,5-triene-1,5-diamine
CID 142990735

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methylphenyl)-2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-fluoro-4-methylphenyl)-2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile (CID 68824315) is 4-(3-fluoro-4-methylphenyl)-2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-fluoro-4-methylphenyl)-2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-fluoro-4-methylphenyl)-2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile is Cc1ccc(-c2nc(N3CCOCC3)nc(N3CCN(c4ncccc4C(F)(F)F)CC3)c2C#N)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methylphenyl)-2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is WAFWVWCHKHUABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N7O/c1-17-4-5-18(15-21(17)27)22-19(16-31)23(34-25(33-22)37-11-13-38-14-12-37)35-7-9-36(10-8-35)24-20(26(28,29)30)3-2-6-32-24/h2-6,15H,7-14H2,1H3.
What are the key properties of 4-(3-fluoro-4-methylphenyl)-2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile?
4-(3-fluoro-4-methylphenyl)-2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 527.53 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methylphenyl)-2-morpholin-4-yl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 68824315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).