2-(4,4-difluorocyclohexyl)-1-[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]propan-2-ol

C18H29F2N5O — CID 154872044

IUPAC2-(4,4-difluorocyclohexyl)-1-[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]propan-2-ol
SMILESCC(O)(CNc1nccc(NC2CCNCC2)n1)C1CCC(F)(F)CC1
InChIInChI=1S/C18H29F2N5O/c1-17(26,13-2-7-18(19,20)8-3-13)12-23-16-22-11-6-15(25-16)24-14-4-9-21-10-5-14/h6,11,13-14,21,26H,2-5,7-10,12H2,1H3,(H2,22,23,24,25)
InChIKeyKPNWXBYJQMGZRJ-UHFFFAOYSA-N
MW369.46 g/mol
LogP2.63
Rot. Bonds6

About 2-(4,4-difluorocyclohexyl)-1-[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]propan-2-ol

2-(4,4-difluorocyclohexyl)-1-[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]propan-2-ol (PubChem CID 154872044) has the molecular formula C18H29F2N5O and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-1-[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-1-[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]propan-2-ol
PubChem CID154872044
Molecular FormulaC18H29F2N5O
Molecular Weight369.46 g/mol
Exact Mass369.23
IUPAC Name2-(4,4-difluorocyclohexyl)-1-[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]propan-2-ol
SMILESCC(O)(CNc1nccc(NC2CCNCC2)n1)C1CCC(F)(F)CC1
InChIInChI=1S/C18H29F2N5O/c1-17(26,13-2-7-18(19,20)8-3-13)12-23-16-22-11-6-15(25-16)24-14-4-9-21-10-5-14/h6,11,13-14,21,26H,2-5,7-10,12H2,1H3,(H2,22,23,24,25)
InChIKeyKPNWXBYJQMGZRJ-UHFFFAOYSA-N
XLogP2.63
TPSA82.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-(4,4-difluorocyclohexyl)-1-[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]propan-2-ol with MolForge

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Related Compounds

2-[5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-1-[2-[(Z)-2-(methylideneamino)-1-[5-(trifluoromethyl)-2H-pyrazin-1-yl]ethenyl]pyrimidin-4-yl]piperidin-3-yl]propan-2-ol
CID 139358856
4-Ethyl-1-[[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 80826381
1-[[[5-Fluoro-2-(propylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 80842248
1-[[[2-(Ethylamino)-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 80842250
1-[[(2-Amino-5-fluoropyrimidin-4-yl)amino]methyl]-4-ethylcyclohexan-1-ol
CID 80842740
4-Ethyl-1-[[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 80843418
trans-(1R,3S)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 100652353
cis-(1S,3S)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 100652367
cis-(1R,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 100652380
trans-(1S,3R)-1-[[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 100652393
4-Ethyl-1-[[(6-fluoropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 113305721
1-[[(6-Pyrrolidin-1-ylpyrimidin-4-yl)amino]methyl]-3-(trifluoromethyl)cyclohexan-1-ol
CID 119035685

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-1-[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]propan-2-ol?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-1-[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]propan-2-ol (CID 154872044) is 2-(4,4-difluorocyclohexyl)-1-[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]propan-2-ol.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-1-[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]propan-2-ol?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-1-[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]propan-2-ol is CC(O)(CNc1nccc(NC2CCNCC2)n1)C1CCC(F)(F)CC1.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-1-[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]propan-2-ol?
The InChIKey is KPNWXBYJQMGZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2N5O/c1-17(26,13-2-7-18(19,20)8-3-13)12-23-16-22-11-6-15(25-16)24-14-4-9-21-10-5-14/h6,11,13-14,21,26H,2-5,7-10,12H2,1H3,(H2,22,23,24,25).
What are the key properties of 2-(4,4-difluorocyclohexyl)-1-[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]propan-2-ol?
2-(4,4-difluorocyclohexyl)-1-[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]propan-2-ol has a molecular weight of 369.46 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-1-[[4-(piperidin-4-ylamino)pyrimidin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 154872044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).