(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C31H30F5N5O3 — CID 44527845

IUPAC(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H29F2N5O.C2HF3O2/c1-20-16-27(36-29(34-20)32-15-14-21-10-12-24(30)13-11-21)35-26(18-22-6-3-2-4-7-22)28(37)33-19-23-8-5-9-25(31)17-23;3-2(4,5)1(6)7/h2-13,16-17,26H,14-15,18-19H2,1H3,(H,33,37)(H2,32,34,35,36);(H,6,7)/t26-;/m0./s1
InChIKeyPBVMATOOUIJAQU-SNYZSRNZSA-N
MW615.60 g/mol
LogP5.69
Rot. Bonds11

About (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527845) has the molecular formula C31H30F5N5O3 and a molecular weight of 615.60 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527845
Molecular FormulaC31H30F5N5O3
Molecular Weight615.60 g/mol
Exact Mass615.23
IUPAC Name(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H29F2N5O.C2HF3O2/c1-20-16-27(36-29(34-20)32-15-14-21-10-12-24(30)13-11-21)35-26(18-22-6-3-2-4-7-22)28(37)33-19-23-8-5-9-25(31)17-23;3-2(4,5)1(6)7/h2-13,16-17,26H,14-15,18-19H2,1H3,(H,33,37)(H2,32,34,35,36);(H,6,7)/t26-;/m0./s1
InChIKeyPBVMATOOUIJAQU-SNYZSRNZSA-N
XLogP5.69
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.60
LogP ≤ 55.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527845) is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is PBVMATOOUIJAQU-SNYZSRNZSA-N. The full InChI is InChI=1S/C29H29F2N5O.C2HF3O2/c1-20-16-27(36-29(34-20)32-15-14-21-10-12-24(30)13-11-21)35-26(18-22-6-3-2-4-7-22)28(37)33-19-23-8-5-9-25(31)17-23;3-2(4,5)1(6)7/h2-13,16-17,26H,14-15,18-19H2,1H3,(H,33,37)(H2,32,34,35,36);(H,6,7)/t26-;/m0./s1.
What are the key properties of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 615.60 g/mol, XLogP of 5.69, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).