(2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,2-diamine

C50H47F3N10 — CID 160981533

IUPAC(2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,2-diamine
SMILESCc1cccc(-c2cnc(NC[C@@H](N)Cc3ccccc3)nc2-c2ccncc2)c1.N[C@H](CNc1ncc(-c2cccc(C(F)(F)F)c2)c(-c2ccncc2)n1)Cc1ccccc1
InChIInChI=1S/C25H22F3N5.C25H25N5/c26-25(27,28)20-8-4-7-19(14-20)22-16-32-24(33-23(22)18-9-11-30-12-10-18)31-15-21(29)13-17-5-2-1-3-6-17;1-18-6-5-9-21(14-18)23-17-29-25(30-24(23)20-10-12-27-13-11-20)28-16-22(26)15-19-7-3-2-4-8-19/h1-12,14,16,21H,13,15,29H2,(H,31,32,33);2-14,17,22H,15-16,26H2,1H3,(H,28,29,30)/t21-;22-/m00/s1
InChIKeySZOUMLVIKKLPER-DPMVGXLCSA-N
MW844.99 g/mol
LogP9.70
Rot. Bonds14

About (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,2-diamine

(2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,2-diamine (PubChem CID 160981533) has the molecular formula C50H47F3N10 and a molecular weight of 844.99 g/mol. Its IUPAC name is (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,2-diamine
PubChem CID160981533
Molecular FormulaC50H47F3N10
Molecular Weight844.99 g/mol
Exact Mass844.39
IUPAC Name(2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,2-diamine
SMILESCc1cccc(-c2cnc(NC[C@@H](N)Cc3ccccc3)nc2-c2ccncc2)c1.N[C@H](CNc1ncc(-c2cccc(C(F)(F)F)c2)c(-c2ccncc2)n1)Cc1ccccc1
InChIInChI=1S/C25H22F3N5.C25H25N5/c26-25(27,28)20-8-4-7-19(14-20)22-16-32-24(33-23(22)18-9-11-30-12-10-18)31-15-21(29)13-17-5-2-1-3-6-17;1-18-6-5-9-21(14-18)23-17-29-25(30-24(23)20-10-12-27-13-11-20)28-16-22(26)15-19-7-3-2-4-8-19/h1-12,14,16,21H,13,15,29H2,(H,31,32,33);2-14,17,22H,15-16,26H2,1H3,(H,28,29,30)/t21-;22-/m00/s1
InChIKeySZOUMLVIKKLPER-DPMVGXLCSA-N
XLogP9.70
TPSA153.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.99
LogP ≤ 59.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,2-diamine with MolForge

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Related Compounds

Azd-3839
CID 46202416
4-[5-[2-(1-phenyl-ethylamino)-pyrimidin-4-yl]-1-methyl-4-(3-trifluoromethylphenyl)-1H-imidazol-2-yl]-piperidine
CID 447721
Cyclohexyl-(4-(1-piperazin-1-yl(2,6)naphthyridin-3-yl)pyridin-2-yl)amine
CID 25020250
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
6-Methyl-N5-(3-(pyrimidin-4-yl)pyridin-2-yl)-N1-(3-(trifluoromethyl)phenyl)isoquinoline-1,5-diamine
CID 16214904
JNJ525 TFA salt
CID 124222736
4-(1-{1-[2-(dimethylamino)ethyl]piperidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl)-N-(3,5-dimethylphenyl)pyrimidin-2-amine
CID 154701104
{4-[3-Methyl-2-piperidin-4-yl-5-(3-trifluoromethyl-phenyl)-3H-imidazol-4-yl]-pyrimidin-2-yl}-((R)-1-phenyl-ethyl)-amine
CID 656907
((S)-1-Phenyl-ethyl)-{4-[2-piperidin-4-yl-5-(3-trifluoromethyl-phenyl)-3H-imidazol-4-yl]-pyrimidin-2-yl}-amine
CID 10323382
((R)-1-Phenyl-ethyl)-{4-[2-piperidin-4-yl-5-(3-trifluoromethyl-phenyl)-3H-imidazol-4-yl]-pyrimidin-2-yl}-amine
CID 10601190
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-4-yl)pyrimidin-4-amine
CID 4193543
N-(6-{6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-ylamino}hexyl)-6H,7H,8H,9H-cyclohexa[b]1,8-naphthyridin-5-amine
CID 23644778

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,2-diamine (CID 160981533) is (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,2-diamine is Cc1cccc(-c2cnc(NC[C@@H](N)Cc3ccccc3)nc2-c2ccncc2)c1.N[C@H](CNc1ncc(-c2cccc(C(F)(F)F)c2)c(-c2ccncc2)n1)Cc1ccccc1.
What is the InChIKey of (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,2-diamine?
The InChIKey is SZOUMLVIKKLPER-DPMVGXLCSA-N. The full InChI is InChI=1S/C25H22F3N5.C25H25N5/c26-25(27,28)20-8-4-7-19(14-20)22-16-32-24(33-23(22)18-9-11-30-12-10-18)31-15-21(29)13-17-5-2-1-3-6-17;1-18-6-5-9-21(14-18)23-17-29-25(30-24(23)20-10-12-27-13-11-20)28-16-22(26)15-19-7-3-2-4-8-19/h1-12,14,16,21H,13,15,29H2,(H,31,32,33);2-14,17,22H,15-16,26H2,1H3,(H,28,29,30)/t21-;22-/m00/s1.
What are the key properties of (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,2-diamine?
(2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,2-diamine has a molecular weight of 844.99 g/mol, XLogP of 9.70, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[5-(3-methylphenyl)-4-pyridin-4-ylpyrimidin-2-yl]-3-phenylpropane-1,2-diamine;(2S)-3-phenyl-1-N-[4-pyridin-4-yl-5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]propane-1,2-diamine is sourced from PubChem (CID 160981533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).