(2S)-N-cyclopentyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C29H34F3N5O3 — CID 44528028

IUPAC(2S)-N-cyclopentyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CNc2nc(C)cc(N[C@@H](Cc3ccccc3)C(=O)NC3CCCC3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N5O.C2HF3O2/c1-19-9-8-12-22(15-19)18-28-27-29-20(2)16-25(32-27)31-24(17-21-10-4-3-5-11-21)26(33)30-23-13-6-7-14-23;3-2(4,5)1(6)7/h3-5,8-12,15-16,23-24H,6-7,13-14,17-18H2,1-2H3,(H,30,33)(H2,28,29,31,32);(H,6,7)/t24-;/m0./s1
InChIKeyBRJBAQGIDJQALR-JIDHJSLPSA-N
MW557.62 g/mol
LogP5.42
Rot. Bonds9

About (2S)-N-cyclopentyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

(2S)-N-cyclopentyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528028) has the molecular formula C29H34F3N5O3 and a molecular weight of 557.62 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44528028
Molecular FormulaC29H34F3N5O3
Molecular Weight557.62 g/mol
Exact Mass557.26
IUPAC Name(2S)-N-cyclopentyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CNc2nc(C)cc(N[C@@H](Cc3ccccc3)C(=O)NC3CCCC3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H33N5O.C2HF3O2/c1-19-9-8-12-22(15-19)18-28-27-29-20(2)16-25(32-27)31-24(17-21-10-4-3-5-11-21)26(33)30-23-13-6-7-14-23;3-2(4,5)1(6)7/h3-5,8-12,15-16,23-24H,6-7,13-14,17-18H2,1-2H3,(H,30,33)(H2,28,29,31,32);(H,6,7)/t24-;/m0./s1
InChIKeyBRJBAQGIDJQALR-JIDHJSLPSA-N
XLogP5.42
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-cyclopentyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44528028) is (2S)-N-cyclopentyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-cyclopentyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cccc(CNc2nc(C)cc(N[C@@H](Cc3ccccc3)C(=O)NC3CCCC3)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-cyclopentyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is BRJBAQGIDJQALR-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H33N5O.C2HF3O2/c1-19-9-8-12-22(15-19)18-28-27-29-20(2)16-25(32-27)31-24(17-21-10-4-3-5-11-21)26(33)30-23-13-6-7-14-23;3-2(4,5)1(6)7/h3-5,8-12,15-16,23-24H,6-7,13-14,17-18H2,1-2H3,(H,30,33)(H2,28,29,31,32);(H,6,7)/t24-;/m0./s1.
What are the key properties of (2S)-N-cyclopentyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-N-cyclopentyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 557.62 g/mol, XLogP of 5.42, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).