(2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C29H36F3N5O4 — CID 44527805

IUPAC(2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H35N5O2.C2HF3O2/c1-4-11-20(2)29-27-30-21(3)18-25(32-27)31-24(19-22-12-7-5-8-13-22)26(33)28-16-17-34-23-14-9-6-10-15-23;3-2(4,5)1(6)7/h5-10,12-15,18,20,24H,4,11,16-17,19H2,1-3H3,(H,28,33)(H2,29,30,31,32);(H,6,7)/t20?,24-;/m0./s1
InChIKeyHCBGWLXPNSSDJY-ZAXUKBGBSA-N
MW575.63 g/mol
LogP5.24
Rot. Bonds13

About (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527805) has the molecular formula C29H36F3N5O4 and a molecular weight of 575.63 g/mol. Its IUPAC name is (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527805
Molecular FormulaC29H36F3N5O4
Molecular Weight575.63 g/mol
Exact Mass575.27
IUPAC Name(2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H35N5O2.C2HF3O2/c1-4-11-20(2)29-27-30-21(3)18-25(32-27)31-24(19-22-12-7-5-8-13-22)26(33)28-16-17-34-23-14-9-6-10-15-23;3-2(4,5)1(6)7/h5-10,12-15,18,20,24H,4,11,16-17,19H2,1-3H3,(H,28,33)(H2,29,30,31,32);(H,6,7)/t20?,24-;/m0./s1
InChIKeyHCBGWLXPNSSDJY-ZAXUKBGBSA-N
XLogP5.24
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.63
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 23633604
Bay-73-1449
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(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
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(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-(4-methoxyphenyl)-4-methylpentanamide;2,2,2-trifluoroacetic acid
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527805) is (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is CCCC(C)Nc1nc(C)cc(N[C@@H](Cc2ccccc2)C(=O)NCCOc2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is HCBGWLXPNSSDJY-ZAXUKBGBSA-N. The full InChI is InChI=1S/C27H35N5O2.C2HF3O2/c1-4-11-20(2)29-27-30-21(3)18-25(32-27)31-24(19-22-12-7-5-8-13-22)26(33)28-16-17-34-23-14-9-6-10-15-23;3-2(4,5)1(6)7/h5-10,12-15,18,20,24H,4,11,16-17,19H2,1-3H3,(H,28,33)(H2,29,30,31,32);(H,6,7)/t20?,24-;/m0./s1.
What are the key properties of (2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 575.63 g/mol, XLogP of 5.24, 13 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-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).