4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile

C20H28F3N5O2 — CID 71237197

IUPAC4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2CCC(OCC(F)(F)F)CC2)nc1N[C@@H]1CCCC[C@H](O)C1
InChIInChI=1S/C20H28F3N5O2/c21-20(22,23)12-30-17-7-5-14(6-8-17)27-19-25-11-13(10-24)18(28-19)26-15-3-1-2-4-16(29)9-15/h11,14-17,29H,1-9,12H2,(H2,25,26,27,28)/t14?,15-,16+,17?/m1/s1
InChIKeyMSCKOYWNERDPTG-GMRIPVOYSA-N
MW427.47 g/mol
LogP3.76
Rot. Bonds6

About 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile

4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71237197) has the molecular formula C20H28F3N5O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile
PubChem CID71237197
Molecular FormulaC20H28F3N5O2
Molecular Weight427.47 g/mol
Exact Mass427.22
IUPAC Name4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(NC2CCC(OCC(F)(F)F)CC2)nc1N[C@@H]1CCCC[C@H](O)C1
InChIInChI=1S/C20H28F3N5O2/c21-20(22,23)12-30-17-7-5-14(6-8-17)27-19-25-11-13(10-24)18(28-19)26-15-3-1-2-4-16(29)9-15/h11,14-17,29H,1-9,12H2,(H2,25,26,27,28)/t14?,15-,16+,17?/m1/s1
InChIKeyMSCKOYWNERDPTG-GMRIPVOYSA-N
XLogP3.76
TPSA103.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[(4-methoxycyclohexyl)amino]pyrimidine-5-carboxamide
CID 71237369
4-[[2-[(4-Hydroxycyclohexyl)amino]-5-methylpyrimidin-4-yl]amino]cyclohexan-1-ol
CID 75512521
4-[[2-[(4-Hydroxycyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 11856531
2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile
CID 66576879
2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycyclohexyl]amino]pyrimidine-5-carbonitrile
CID 66576881
4-[[(1R,3S)-3-hydroxycyclohexyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile
CID 71237235
2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]pyrimidine-5-carbonitrile
CID 71237424
2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carbonitrile
CID 71237478
4-[(3,3-Difluorocyclobutyl)amino]-2-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carbonitrile
CID 71237627
2-[[4-(difluoromethoxy)cyclohexyl]amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide
CID 71237629
2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,3S)-3-hydroxycycloheptyl]amino]pyrimidine-5-carboxamide
CID 71237692
2-[(4,4-difluorocyclohexyl)amino]-4-[[(1R,2S)-2-(hydroxymethyl)cyclopentyl]amino]pyrimidine-5-carbonitrile
CID 71237724

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile (CID 71237197) is 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile is N#Cc1cnc(NC2CCC(OCC(F)(F)F)CC2)nc1N[C@@H]1CCCC[C@H](O)C1.
What is the InChIKey of 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is MSCKOYWNERDPTG-GMRIPVOYSA-N. The full InChI is InChI=1S/C20H28F3N5O2/c21-20(22,23)12-30-17-7-5-14(6-8-17)27-19-25-11-13(10-24)18(28-19)26-15-3-1-2-4-16(29)9-15/h11,14-17,29H,1-9,12H2,(H2,25,26,27,28)/t14?,15-,16+,17?/m1/s1.
What are the key properties of 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile?
4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 427.47 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-hydroxycycloheptyl]amino]-2-[[4-(2,2,2-trifluoroethoxy)cyclohexyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71237197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).