2-[4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetaldehyde;methanamine

C22H36F4N6O2 — CID 156872255

IUPAC2-[4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetaldehyde;methanamine
SMILESCN.CN(CC1CCC(C(F)(F)F)CC1)c1ncnc(NCC2CCN(CC=O)CC2O)c1F
InChIInChI=1S/C21H31F4N5O2.CH5N/c1-29(11-14-2-4-16(5-3-14)21(23,24)25)20-18(22)19(27-13-28-20)26-10-15-6-7-30(8-9-31)12-17(15)32;1-2/h9,13-17,32H,2-8,10-12H2,1H3,(H,26,27,28);2H2,1H3
InChIKeyDIIICSJOKMDSPD-UHFFFAOYSA-N
MW492.56 g/mol
LogP2.29
Rot. Bonds8

About 2-[4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetaldehyde;methanamine

2-[4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetaldehyde;methanamine (PubChem CID 156872255) has the molecular formula C22H36F4N6O2 and a molecular weight of 492.56 g/mol. Its IUPAC name is 2-[4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetaldehyde;methanamine.

Molecular Properties

Compound Name2-[4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetaldehyde;methanamine
PubChem CID156872255
Molecular FormulaC22H36F4N6O2
Molecular Weight492.56 g/mol
Exact Mass492.28
IUPAC Name2-[4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetaldehyde;methanamine
SMILESCN.CN(CC1CCC(C(F)(F)F)CC1)c1ncnc(NCC2CCN(CC=O)CC2O)c1F
InChIInChI=1S/C21H31F4N5O2.CH5N/c1-29(11-14-2-4-16(5-3-14)21(23,24)25)20-18(22)19(27-13-28-20)26-10-15-6-7-30(8-9-31)12-17(15)32;1-2/h9,13-17,32H,2-8,10-12H2,1H3,(H,26,27,28);2H2,1H3
InChIKeyDIIICSJOKMDSPD-UHFFFAOYSA-N
XLogP2.29
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetaldehyde;methanamine with MolForge

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Related Compounds

US11613532, Example A6-1-1-2
CID 156872283
US11613532, Example AD-6-1
CID 156872302
US11613532, Example A6-6-1
CID 164713036
US11613532, Example A6-7-1
CID 164713037
US11613532, Example A6-2-1
CID 164713039
US11613532, Example A6-5
CID 164713043
US11613532, Example A6-4-1
CID 164713050
US11613532, Example A6-3-1
CID 164713053
2-[(3R,4R)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156497024
2-[(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156511767
(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-ethylpiperidin-3-ol
CID 156519603
(3S,4S)-4-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]-1-methylpiperidin-3-ol
CID 156792494

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetaldehyde;methanamine?
The IUPAC name of 2-[4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetaldehyde;methanamine (CID 156872255) is 2-[4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetaldehyde;methanamine.
What is the SMILES notation for 2-[4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetaldehyde;methanamine?
The canonical SMILES for 2-[4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetaldehyde;methanamine is CN.CN(CC1CCC(C(F)(F)F)CC1)c1ncnc(NCC2CCN(CC=O)CC2O)c1F.
What is the InChIKey of 2-[4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetaldehyde;methanamine?
The InChIKey is DIIICSJOKMDSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F4N5O2.CH5N/c1-29(11-14-2-4-16(5-3-14)21(23,24)25)20-18(22)19(27-13-28-20)26-10-15-6-7-30(8-9-31)12-17(15)32;1-2/h9,13-17,32H,2-8,10-12H2,1H3,(H,26,27,28);2H2,1H3.
What are the key properties of 2-[4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetaldehyde;methanamine?
2-[4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetaldehyde;methanamine has a molecular weight of 492.56 g/mol, XLogP of 2.29, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[5-fluoro-6-[methyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]pyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetaldehyde;methanamine is sourced from PubChem (CID 156872255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).