2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-methylcyclohexyl)-2-propan-2-yloxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

C41H51F6N9O3 — CID 144740208

IUPAC2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-methylcyclohexyl)-2-propan-2-yloxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCC1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(OC(C)C)n2)CC1.COC[C@H]1CCCN1c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCOCC2)n1
InChIInChI=1S/C21H26F3N5O2.C20H25F3N4O/c1-30-13-16-3-2-8-29(16)20-26-17(14-5-9-31-10-6-14)12-19(28-20)27-18-11-15(4-7-25-18)21(22,23)24;1-12(2)28-19-25-16(14-6-4-13(3)5-7-14)11-18(27-19)26-17-10-15(8-9-24-17)20(21,22)23/h4,7,11-12,14,16H,2-3,5-6,8-10,13H2,1H3,(H,25,26,27,28);8-14H,4-7H2,1-3H3,(H,24,25,26,27)/t16-;/m1./s1
InChIKeyJPINXXUJZBMWOZ-PKLMIRHRSA-N
MW831.91 g/mol
LogP9.86
Rot. Bonds11

About 2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-methylcyclohexyl)-2-propan-2-yloxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-methylcyclohexyl)-2-propan-2-yloxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 144740208) has the molecular formula C41H51F6N9O3 and a molecular weight of 831.91 g/mol. Its IUPAC name is 2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-methylcyclohexyl)-2-propan-2-yloxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-methylcyclohexyl)-2-propan-2-yloxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID144740208
Molecular FormulaC41H51F6N9O3
Molecular Weight831.91 g/mol
Exact Mass831.40
IUPAC Name2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-methylcyclohexyl)-2-propan-2-yloxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCC1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(OC(C)C)n2)CC1.COC[C@H]1CCCN1c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCOCC2)n1
InChIInChI=1S/C21H26F3N5O2.C20H25F3N4O/c1-30-13-16-3-2-8-29(16)20-26-17(14-5-9-31-10-6-14)12-19(28-20)27-18-11-15(4-7-25-18)21(22,23)24;1-12(2)28-19-25-16(14-6-4-13(3)5-7-14)11-18(27-19)26-17-10-15(8-9-24-17)20(21,22)23/h4,7,11-12,14,16H,2-3,5-6,8-10,13H2,1H3,(H,25,26,27,28);8-14H,4-7H2,1-3H3,(H,24,25,26,27)/t16-;/m1./s1
InChIKeyJPINXXUJZBMWOZ-PKLMIRHRSA-N
XLogP9.86
TPSA132.33 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.91
LogP ≤ 59.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-methylcyclohexyl)-2-propan-2-yloxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine with MolForge

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Related Compounds

5-[(9S)-4-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-6-yl]pyridin-2-amine
CID 118000035
5-[(9R)-4-morpholin-4-yl-11-oxa-1,3,5-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-6-yl]pyridin-2-amine
CID 118000206
2-Amino-4-(trifluoromethyl)-5-[2-[3beta,6beta-methanomorpholine-4-yl]-4-morpholinopyrimidine-6-yl]pyridine
CID 132597755
6-{4-[4-(4-Fluoro-3-trifluoromethyl-phenyl)-1-methyl-1H-imidazol-2-yl]-piperidin-1-yl}-5-(6-morpholin-4-yl-pyridin-3-yl)-pyrimidin-4-ylamine
CID 89445386
[6-(1-Methyl-piperidin-3-yl)-2-(8-oxa-3-aza-bicyclo[3.2.1]oct-3-yl)-pyrimidin-4-yl]-(4-trifluoro-methyl-pyridin-2-yl)-amine
CID 117685275
2,2-Difluoro-1{-[2(8-oxa-3-aza-bicyclo[3.2.1]oct-3-yl)-6-(4-trifluoro-methyl-pyridin-2-ylamino)-pyrimidin-4-yl]-piperidin-1-yl}-ethanone
CID 117685357
[2-(8-Oxa-3-aza-bicyclo-[3.2.1]oct-3-yl)-6-(tetra-hydro-pyran-4-yl)-pyrimidin-4-yl]-(4-trifluoro-methyl-pyridin-2-yl)-amine
CID 117685358
[2-(3-Oxa-8-aza-bicyclo-[3.2.1]oct-8-yl)-6-(tetrahydro-pyran-4-yl)-pyrimidin-4-yl]-(4-trifluoro-methyl-pyridin-2-yl)-amine
CID 117685400
[6-(1-Methyl-pyrrolidin-3-yl)-2-(2-oxa-5-aza-bicyclo[2.2.1]hept-5-yl)-pyrimidin-4-yl]-(4-trifluoromethyl-pyridin-2-yl)-amine
CID 117685406
[2-(2-Ethyl-morpholin-4-yl)-6-(1-methyl-pyrrolidin-3-yl)-pyrimidin-4-yl]-(4-trifluoromethyl-pyridin-2-yl)-amine
CID 117685530
5-[2-cyclopropyl-6-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrimidin-4-yl]-3-(2-pyridylmethyl)pyridin-2-amine
CID 117688676
(S)-5-(2-morpholino-5a,6,8,9-tetrahydro-5H-pyrimido[5',4':4,5]pyrrolo[2,1-c][1,4]oxazin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 118000036

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-methylcyclohexyl)-2-propan-2-yloxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-methylcyclohexyl)-2-propan-2-yloxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (CID 144740208) is 2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-methylcyclohexyl)-2-propan-2-yloxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-methylcyclohexyl)-2-propan-2-yloxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-methylcyclohexyl)-2-propan-2-yloxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is CC1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(OC(C)C)n2)CC1.COC[C@H]1CCCN1c1nc(Nc2cc(C(F)(F)F)ccn2)cc(C2CCOCC2)n1.
What is the InChIKey of 2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-methylcyclohexyl)-2-propan-2-yloxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is JPINXXUJZBMWOZ-PKLMIRHRSA-N. The full InChI is InChI=1S/C21H26F3N5O2.C20H25F3N4O/c1-30-13-16-3-2-8-29(16)20-26-17(14-5-9-31-10-6-14)12-19(28-20)27-18-11-15(4-7-25-18)21(22,23)24;1-12(2)28-19-25-16(14-6-4-13(3)5-7-14)11-18(27-19)26-17-10-15(8-9-24-17)20(21,22)23/h4,7,11-12,14,16H,2-3,5-6,8-10,13H2,1H3,(H,25,26,27,28);8-14H,4-7H2,1-3H3,(H,24,25,26,27)/t16-;/m1./s1.
What are the key properties of 2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-methylcyclohexyl)-2-propan-2-yloxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-methylcyclohexyl)-2-propan-2-yloxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 831.91 g/mol, XLogP of 9.86, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-6-(oxan-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine;6-(4-methylcyclohexyl)-2-propan-2-yloxy-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 144740208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).