(2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid

C29H29F3N6O3 — CID 44527915

IUPAC(2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCc2cccnc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N6O.C2HF3O2/c1-20-17-25(33-27(30-20)29-16-14-22-11-8-15-28-19-22)32-24(18-21-9-4-2-5-10-21)26(34)31-23-12-6-3-7-13-23;3-2(4,5)1(6)7/h2-13,15,17,19,24H,14,16,18H2,1H3,(H,31,34)(H2,29,30,32,33);(H,6,7)/t24-;/m0./s1
InChIKeyQVOUJMQSNNPNNA-JIDHJSLPSA-N
MW566.58 g/mol
LogP5.13
Rot. Bonds10

About (2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527915) has the molecular formula C29H29F3N6O3 and a molecular weight of 566.58 g/mol. Its IUPAC name is (2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527915
Molecular FormulaC29H29F3N6O3
Molecular Weight566.58 g/mol
Exact Mass566.23
IUPAC Name(2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCc2cccnc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28N6O.C2HF3O2/c1-20-17-25(33-27(30-20)29-16-14-22-11-8-15-28-19-22)32-24(18-21-9-4-2-5-10-21)26(34)31-23-12-6-3-7-13-23;3-2(4,5)1(6)7/h2-13,15,17,19,24H,14,16,18H2,1H3,(H,31,34)(H2,29,30,32,33);(H,6,7)/t24-;/m0./s1
InChIKeyQVOUJMQSNNPNNA-JIDHJSLPSA-N
XLogP5.13
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.58
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527915) is (2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCCc2cccnc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is QVOUJMQSNNPNNA-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H28N6O.C2HF3O2/c1-20-17-25(33-27(30-20)29-16-14-22-11-8-15-28-19-22)32-24(18-21-9-4-2-5-10-21)26(34)31-23-12-6-3-7-13-23;3-2(4,5)1(6)7/h2-13,15,17,19,24H,14,16,18H2,1H3,(H,31,34)(H2,29,30,32,33);(H,6,7)/t24-;/m0./s1.
What are the key properties of (2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 566.58 g/mol, XLogP of 5.13, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).