(2R)-2-hydroxy-1-[4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxypropanoic acid;4-[5-methyl-6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine

C64H68F6N12O5 — CID 157149494

IUPAC(2R)-2-hydroxy-1-[4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxypropanoic acid;4-[5-methyl-6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
SMILESC[C@@H](O)C(=O)O.Cc1c(C2CCN(C(=O)[C@@H](C)O)CC2)nnc(-c2cccc(C(F)(F)F)c2)c1-c1ccnc(NC(C)c2ccccc2)n1.Cc1c(C2CCNCC2)nnc(-c2cccc(C(F)(F)F)c2)c1-c1ccnc(NC(C)c2ccccc2)n1
InChIInChI=1S/C32H33F3N6O2.C29H29F3N6.C3H6O3/c1-19-27(26-12-15-36-31(38-26)37-20(2)22-8-5-4-6-9-22)29(24-10-7-11-25(18-24)32(33,34)35)40-39-28(19)23-13-16-41(17-14-23)30(43)21(3)42;1-18-25(24-13-16-34-28(36-24)35-19(2)20-7-4-3-5-8-20)27(22-9-6-10-23(17-22)29(30,31)32)38-37-26(18)21-11-14-33-15-12-21;1-2(4)3(5)6/h4-12,15,18,20-21,23,42H,13-14,16-17H2,1-3H3,(H,36,37,38);3-10,13,16-17,19,21,33H,11-12,14-15H2,1-2H3,(H,34,35,36);2,4H,1H3,(H,5,6)/t20?,21-;;2-/m1.1/s1
InChIKeyALCAIJLXXKFMCC-WHBKXUGWSA-N
MW1199.31 g/mol
LogP12.21
Rot. Bonds14

About (2R)-2-hydroxy-1-[4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxypropanoic acid;4-[5-methyl-6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine

(2R)-2-hydroxy-1-[4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxypropanoic acid;4-[5-methyl-6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine (PubChem CID 157149494) has the molecular formula C64H68F6N12O5 and a molecular weight of 1199.31 g/mol. Its IUPAC name is (2R)-2-hydroxy-1-[4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxypropanoic acid;4-[5-methyl-6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name(2R)-2-hydroxy-1-[4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxypropanoic acid;4-[5-methyl-6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
PubChem CID157149494
Molecular FormulaC64H68F6N12O5
Molecular Weight1199.31 g/mol
Exact Mass1198.53
IUPAC Name(2R)-2-hydroxy-1-[4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxypropanoic acid;4-[5-methyl-6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
SMILESC[C@@H](O)C(=O)O.Cc1c(C2CCN(C(=O)[C@@H](C)O)CC2)nnc(-c2cccc(C(F)(F)F)c2)c1-c1ccnc(NC(C)c2ccccc2)n1.Cc1c(C2CCNCC2)nnc(-c2cccc(C(F)(F)F)c2)c1-c1ccnc(NC(C)c2ccccc2)n1
InChIInChI=1S/C32H33F3N6O2.C29H29F3N6.C3H6O3/c1-19-27(26-12-15-36-31(38-26)37-20(2)22-8-5-4-6-9-22)29(24-10-7-11-25(18-24)32(33,34)35)40-39-28(19)23-13-16-41(17-14-23)30(43)21(3)42;1-18-25(24-13-16-34-28(36-24)35-19(2)20-7-4-3-5-8-20)27(22-9-6-10-23(17-22)29(30,31)32)38-37-26(18)21-11-14-33-15-12-21;1-2(4)3(5)6/h4-12,15,18,20-21,23,42H,13-14,16-17H2,1-3H3,(H,36,37,38);3-10,13,16-17,19,21,33H,11-12,14-15H2,1-2H3,(H,34,35,36);2,4H,1H3,(H,5,6)/t20?,21-;;2-/m1.1/s1
InChIKeyALCAIJLXXKFMCC-WHBKXUGWSA-N
XLogP12.21
TPSA237.28 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001199.31
LogP ≤ 512.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze (2R)-2-hydroxy-1-[4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxypropanoic acid;4-[5-methyl-6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine with MolForge

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Related Compounds

(2R)-2-hydroxy-1-[4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-1-yl]propan-1-one
CID 60132177
2-Hydroxy-1-{4-[4-methyl-5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-6-(3-trifluoromethyl-phenyl)-pyridazin-3-yl]-piperidin-1-yl}-propan-1-one
CID 69564221
4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 159356502
4-[6-(1-methylpiperidin-4-yl)-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]-N-(1-phenylethyl)pyrimidin-2-amine;N-(1-phenylethyl)-4-[6-piperidin-4-yl-4-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]pyrimidin-2-amine
CID 160857160
(2-chloro-2-oxoethyl) acetate;4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-piperidin-4-yl-1H-pyrazol-4-yl]pyrimidine;1-[4-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
CID 161395150
4-[6-(1-methylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine;N-(1-phenylethyl)-4-[6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]pyrimidin-2-amine
CID 161593309
benzyl 4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate;ethanol;4-[5-methyl-6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine
CID 161663145
tert-butyl N-[1-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-4-yl]carbamate;N,N-dimethyl-5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine;N',N'-dimethyl-N-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]ethane-1,2-diamine;4-[6-morpholin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine;N'-[5-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]ethane-1,2-diamine;heptahydrochloride
CID 161948983
(2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one;(2R)-2-hydroxypropanoic acid;5-[2-morpholin-4-yl-8-(piperazin-1-ylmethyl)quinazolin-4-yl]pyrimidin-2-amine
CID 159194187
carbon dioxide;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-[1-[(2R)-2-hydroxybutanoyl]piperidin-4-yl]acetamide;2-[4-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]piperazin-1-yl]-N-piperidin-4-ylacetamide;propan-1-ol
CID 160489757

Frequently Asked Questions

What is the IUPAC name of (2R)-2-hydroxy-1-[4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxypropanoic acid;4-[5-methyl-6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The IUPAC name of (2R)-2-hydroxy-1-[4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxypropanoic acid;4-[5-methyl-6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine (CID 157149494) is (2R)-2-hydroxy-1-[4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxypropanoic acid;4-[5-methyl-6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine.
What is the SMILES notation for (2R)-2-hydroxy-1-[4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxypropanoic acid;4-[5-methyl-6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The canonical SMILES for (2R)-2-hydroxy-1-[4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxypropanoic acid;4-[5-methyl-6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine is C[C@@H](O)C(=O)O.Cc1c(C2CCN(C(=O)[C@@H](C)O)CC2)nnc(-c2cccc(C(F)(F)F)c2)c1-c1ccnc(NC(C)c2ccccc2)n1.Cc1c(C2CCNCC2)nnc(-c2cccc(C(F)(F)F)c2)c1-c1ccnc(NC(C)c2ccccc2)n1.
What is the InChIKey of (2R)-2-hydroxy-1-[4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxypropanoic acid;4-[5-methyl-6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
The InChIKey is ALCAIJLXXKFMCC-WHBKXUGWSA-N. The full InChI is InChI=1S/C32H33F3N6O2.C29H29F3N6.C3H6O3/c1-19-27(26-12-15-36-31(38-26)37-20(2)22-8-5-4-6-9-22)29(24-10-7-11-25(18-24)32(33,34)35)40-39-28(19)23-13-16-41(17-14-23)30(43)21(3)42;1-18-25(24-13-16-34-28(36-24)35-19(2)20-7-4-3-5-8-20)27(22-9-6-10-23(17-22)29(30,31)32)38-37-26(18)21-11-14-33-15-12-21;1-2(4)3(5)6/h4-12,15,18,20-21,23,42H,13-14,16-17H2,1-3H3,(H,36,37,38);3-10,13,16-17,19,21,33H,11-12,14-15H2,1-2H3,(H,34,35,36);2,4H,1H3,(H,5,6)/t20?,21-;;2-/m1.1/s1.
What are the key properties of (2R)-2-hydroxy-1-[4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxypropanoic acid;4-[5-methyl-6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine?
(2R)-2-hydroxy-1-[4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxypropanoic acid;4-[5-methyl-6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine has a molecular weight of 1199.31 g/mol, XLogP of 12.21, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-hydroxy-1-[4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidin-1-yl]propan-1-one;(2R)-2-hydroxypropanoic acid;4-[5-methyl-6-piperidin-4-yl-3-[3-(trifluoromethyl)phenyl]pyridazin-4-yl]-N-(1-phenylethyl)pyrimidin-2-amine is sourced from PubChem (CID 157149494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).