cis-(1S,2S)-1-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol

C21H32F4N4O2 — CID 165030764

IUPACcis-(1S,2S)-1-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol
SMILESCCN(CC1CCC(C(F)(F)F)CC1)c1ncnc(NC[C@@]2(O)CCCC[C@@H]2O)c1F
InChIInChI=1S/C21H32F4N4O2/c1-2-29(11-14-6-8-15(9-7-14)21(23,24)25)19-17(22)18(27-13-28-19)26-12-20(31)10-4-3-5-16(20)30/h13-16,30-31H,2-12H2,1H3,(H,26,27,28)/t14?,15?,16-,20-/m0/s1
InChIKeyMPPOWYNJXRQVHX-QMOQVAMLSA-N
MW448.51 g/mol
LogP3.89
Rot. Bonds7

About cis-(1S,2S)-1-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol

cis-(1S,2S)-1-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol (PubChem CID 165030764) has the molecular formula C21H32F4N4O2 and a molecular weight of 448.51 g/mol. Its IUPAC name is cis-(1S,2S)-1-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol.

Molecular Properties

Compound Namecis-(1S,2S)-1-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol
PubChem CID165030764
Molecular FormulaC21H32F4N4O2
Molecular Weight448.51 g/mol
Exact Mass448.25
IUPAC Namecis-(1S,2S)-1-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol
SMILESCCN(CC1CCC(C(F)(F)F)CC1)c1ncnc(NC[C@@]2(O)CCCC[C@@H]2O)c1F
InChIInChI=1S/C21H32F4N4O2/c1-2-29(11-14-6-8-15(9-7-14)21(23,24)25)19-17(22)18(27-13-28-19)26-12-20(31)10-4-3-5-16(20)30/h13-16,30-31H,2-12H2,1H3,(H,26,27,28)/t14?,15?,16-,20-/m0/s1
InChIKeyMPPOWYNJXRQVHX-QMOQVAMLSA-N
XLogP3.89
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-1-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol?
The IUPAC name of cis-(1S,2S)-1-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol (CID 165030764) is cis-(1S,2S)-1-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol.
What is the SMILES notation for cis-(1S,2S)-1-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol?
The canonical SMILES for cis-(1S,2S)-1-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol is CCN(CC1CCC(C(F)(F)F)CC1)c1ncnc(NC[C@@]2(O)CCCC[C@@H]2O)c1F.
What is the InChIKey of cis-(1S,2S)-1-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol?
The InChIKey is MPPOWYNJXRQVHX-QMOQVAMLSA-N. The full InChI is InChI=1S/C21H32F4N4O2/c1-2-29(11-14-6-8-15(9-7-14)21(23,24)25)19-17(22)18(27-13-28-19)26-12-20(31)10-4-3-5-16(20)30/h13-16,30-31H,2-12H2,1H3,(H,26,27,28)/t14?,15?,16-,20-/m0/s1.
What are the key properties of cis-(1S,2S)-1-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol?
cis-(1S,2S)-1-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol has a molecular weight of 448.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-1-[[[6-[ethyl-[[4-(trifluoromethyl)cyclohexyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexane-1,2-diol is sourced from PubChem (CID 165030764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).