cis-(1R,2S)-2-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol

C22H33F3N4O — CID 164965620

IUPACcis-(1R,2S)-2-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
SMILESCCN(CC1CCC2(CC1)CC2(F)F)c1ncnc(NC[C@@H]2CCCC[C@H]2O)c1F
InChIInChI=1S/C22H33F3N4O/c1-2-29(12-15-7-9-21(10-8-15)13-22(21,24)25)20-18(23)19(27-14-28-20)26-11-16-5-3-4-6-17(16)30/h14-17,30H,2-13H2,1H3,(H,26,27,28)/t15?,16-,17+,21?/m0/s1
InChIKeyCLBUEMNFTIMHPR-JWRWLIQVSA-N
MW426.53 g/mol
LogP4.62
Rot. Bonds7

About cis-(1R,2S)-2-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol

cis-(1R,2S)-2-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (PubChem CID 164965620) has the molecular formula C22H33F3N4O and a molecular weight of 426.53 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
PubChem CID164965620
Molecular FormulaC22H33F3N4O
Molecular Weight426.53 g/mol
Exact Mass426.26
IUPAC Namecis-(1R,2S)-2-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
SMILESCCN(CC1CCC2(CC1)CC2(F)F)c1ncnc(NC[C@@H]2CCCC[C@H]2O)c1F
InChIInChI=1S/C22H33F3N4O/c1-2-29(12-15-7-9-21(10-8-15)13-22(21,24)25)20-18(23)19(27-14-28-20)26-11-16-5-3-4-6-17(16)30/h14-17,30H,2-13H2,1H3,(H,26,27,28)/t15?,16-,17+,21?/m0/s1
InChIKeyCLBUEMNFTIMHPR-JWRWLIQVSA-N
XLogP4.62
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.53
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze cis-(1R,2S)-2-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11613532, Example A6-1-1-2
CID 156872283
2-[4-[[[6-[(2,2-Difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872234
(3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol
CID 156872249
2-[(3R,4R)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872278
(3S,4S)-4-[[[6-[ethyl-[6-(trifluoromethyl)spiro[2.5]octan-2-yl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol
CID 156872291
(3R,4R)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol
CID 156872303
tert-butyl (3S,4S)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
CID 156872316
tert-butyl (3R,4R)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
CID 156872318
2-[(3R)-4-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872324
cis-(1R,2S)-2-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 158304425
cis-(1R,2S)-2-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 165014022
cis-(1S,2S)-1-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol
CID 165030764

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of cis-(1R,2S)-2-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (CID 164965620) is cis-(1R,2S)-2-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is CCN(CC1CCC2(CC1)CC2(F)F)c1ncnc(NC[C@@H]2CCCC[C@H]2O)c1F.
What is the InChIKey of cis-(1R,2S)-2-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The InChIKey is CLBUEMNFTIMHPR-JWRWLIQVSA-N. The full InChI is InChI=1S/C22H33F3N4O/c1-2-29(12-15-7-9-21(10-8-15)13-22(21,24)25)20-18(23)19(27-14-28-20)26-11-16-5-3-4-6-17(16)30/h14-17,30H,2-13H2,1H3,(H,26,27,28)/t15?,16-,17+,21?/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
cis-(1R,2S)-2-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol has a molecular weight of 426.53 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[[6-[(2,2-difluorospiro[2.5]octan-6-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 164965620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).