5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde

C27H30F3N5O2 — CID 143514666

IUPAC5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde
SMILESO=Cc1cc(C(F)(F)F)c(-c2cc(N3CCCCC3CC3=CC=CCC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C27H30F3N5O2/c28-27(29,30)23-15-20(18-36)31-17-22(23)24-16-25(33-26(32-24)34-10-12-37-13-11-34)35-9-5-4-8-21(35)14-19-6-2-1-3-7-19/h1-2,6,15-18,21H,3-5,7-14H2
InChIKeyYEWUXIISYZDEDU-UHFFFAOYSA-N
MW513.56 g/mol
LogP5.23
Rot. Bonds6

About 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde

5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde (PubChem CID 143514666) has the molecular formula C27H30F3N5O2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde.

Molecular Properties

Compound Name5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde
PubChem CID143514666
Molecular FormulaC27H30F3N5O2
Molecular Weight513.56 g/mol
Exact Mass513.24
IUPAC Name5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde
SMILESO=Cc1cc(C(F)(F)F)c(-c2cc(N3CCCCC3CC3=CC=CCC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C27H30F3N5O2/c28-27(29,30)23-15-20(18-36)31-17-22(23)24-16-25(33-26(32-24)34-10-12-37-13-11-34)35-9-5-4-8-21(35)14-19-6-2-1-3-7-19/h1-2,6,15-18,21H,3-5,7-14H2
InChIKeyYEWUXIISYZDEDU-UHFFFAOYSA-N
XLogP5.23
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde with MolForge

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Related Compounds

Buparlisib
CID 16654980
1-[6-[6-Amino-4-(trifluoromethyl)pyridin-3-yl]-2-morpholin-4-ylpyrimidin-4-yl]piperidin-2-one
CID 59507788
N-(5-cyano-4-morpholin-4-yl-2-pyridinyl)-7-formyl-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118036769
4-(difluoromethyl)-5-[6-[(3S)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine
CID 121334420
4-(difluoromethyl)-5-[2-[(3S)-3-methylmorpholin-4-yl]-6-morpholin-4-ylpyrimidin-4-yl]pyridin-2-amine
CID 121334425
4-(Difluoromethyl)-5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)pyridin-2-amine
CID 121334444
7-formyl-N-[4-[[(2R)-1-methoxypropan-2-yl]amino]-5-(2-pyridin-3-ylethynyl)-2-pyridinyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 166632892
[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2,6-difluorophenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 58072888
N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 86298300
2-(difluoromethyl)-N-[5-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-6-methylpyridin-3-yl]pyridine-4-carboxamide
CID 90456031
2-(1,1-difluoroethyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 90461052
2-(1,1-difluoropropyl)-N-[3-[2-(ethylamino)-6-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]pyridine-4-carboxamide
CID 117609903

Frequently Asked Questions

What is the IUPAC name of 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde?
The IUPAC name of 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde (CID 143514666) is 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde.
What is the SMILES notation for 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde?
The canonical SMILES for 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde is O=Cc1cc(C(F)(F)F)c(-c2cc(N3CCCCC3CC3=CC=CCC3)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde?
The InChIKey is YEWUXIISYZDEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O2/c28-27(29,30)23-15-20(18-36)31-17-22(23)24-16-25(33-26(32-24)34-10-12-37-13-11-34)35-9-5-4-8-21(35)14-19-6-2-1-3-7-19/h1-2,6,15-18,21H,3-5,7-14H2.
What are the key properties of 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde?
5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde has a molecular weight of 513.56 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2-(cyclohexa-1,3-dien-1-ylmethyl)piperidin-1-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(trifluoromethyl)pyridine-2-carbaldehyde is sourced from PubChem (CID 143514666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).