cis-(1R,2S)-2-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol

C21H35FN4O2 — CID 165014022

IUPACcis-(1R,2S)-2-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
SMILESCCN(C[C@H]1CCC(C)(C)OC1)c1ncnc(NC[C@@H]2CCCC[C@H]2O)c1F
InChIInChI=1S/C21H35FN4O2/c1-4-26(12-15-9-10-21(2,3)28-13-15)20-18(22)19(24-14-25-20)23-11-16-7-5-6-8-17(16)27/h14-17,27H,4-13H2,1-3H3,(H,23,24,25)/t15-,16+,17-/m1/s1
InChIKeyKDFHTXLKPDGKLK-IXDOHACOSA-N
MW394.54 g/mol
LogP3.61
Rot. Bonds7

About cis-(1R,2S)-2-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol

cis-(1R,2S)-2-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (PubChem CID 165014022) has the molecular formula C21H35FN4O2 and a molecular weight of 394.54 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
PubChem CID165014022
Molecular FormulaC21H35FN4O2
Molecular Weight394.54 g/mol
Exact Mass394.27
IUPAC Namecis-(1R,2S)-2-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
SMILESCCN(C[C@H]1CCC(C)(C)OC1)c1ncnc(NC[C@@H]2CCCC[C@H]2O)c1F
InChIInChI=1S/C21H35FN4O2/c1-4-26(12-15-9-10-21(2,3)28-13-15)20-18(22)19(24-14-25-20)23-11-16-7-5-6-8-17(16)27/h14-17,27H,4-13H2,1-3H3,(H,23,24,25)/t15-,16+,17-/m1/s1
InChIKeyKDFHTXLKPDGKLK-IXDOHACOSA-N
XLogP3.61
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze cis-(1R,2S)-2-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(3R*,4R*)-1-[5-fluoro-4-(methylamino)-2-pyrimidinyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72838588
Tert-butyl 4-[[[6-[(6,6-dimethyloxan-3-yl)methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 156872222
(3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-3-ol
CID 156872251
2-[(3R,4R)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872288
4-N-[(6,6-dimethyloxan-3-yl)methyl]-4-N-ethyl-5-fluoro-6-N-(piperidin-4-ylmethyl)pyrimidine-4,6-diamine
CID 156872298
2-[(3R,4R)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872328
2-[(3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 156872332
cis-(1R,2S)-2-[[(5,6-difluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 158304425
tert-butyl (3S,4S)-4-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidine-1-carboxylate
CID 161088605
2-[(3S,4S)-4-[[[6-[[(3S)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]-3-hydroxypiperidin-1-yl]acetamide
CID 164713048
(3S,4S)-4-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-3,4-diol
CID 164713055
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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The IUPAC name of cis-(1R,2S)-2-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol (CID 165014022) is cis-(1R,2S)-2-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for cis-(1R,2S)-2-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The canonical SMILES for cis-(1R,2S)-2-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is CCN(C[C@H]1CCC(C)(C)OC1)c1ncnc(NC[C@@H]2CCCC[C@H]2O)c1F.
What is the InChIKey of cis-(1R,2S)-2-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
The InChIKey is KDFHTXLKPDGKLK-IXDOHACOSA-N. The full InChI is InChI=1S/C21H35FN4O2/c1-4-26(12-15-9-10-21(2,3)28-13-15)20-18(22)19(24-14-25-20)23-11-16-7-5-6-8-17(16)27/h14-17,27H,4-13H2,1-3H3,(H,23,24,25)/t15-,16+,17-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol?
cis-(1R,2S)-2-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol has a molecular weight of 394.54 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[[6-[[(3R)-6,6-dimethyloxan-3-yl]methyl-ethylamino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 165014022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).