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

C29H35F4N5O4 — CID 44527919

IUPAC(2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCCCOC(C)C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34FN5O2.C2HF3O2/c1-19(2)35-14-8-13-29-27-31-20(3)15-25(33-27)32-24(17-21-9-5-4-6-10-21)26(34)30-18-22-11-7-12-23(28)16-22;3-2(4,5)1(6)7/h4-7,9-12,15-16,19,24H,8,13-14,17-18H2,1-3H3,(H,30,34)(H2,29,31,32,33);(H,6,7)/t24-;/m0./s1
InChIKeyVUQCHQWGGIJRIL-JIDHJSLPSA-N
MW593.62 g/mol
LogP5.12
Rot. Bonds13

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

(2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527919) has the molecular formula C29H35F4N5O4 and a molecular weight of 593.62 g/mol. Its IUPAC name is (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527919
Molecular FormulaC29H35F4N5O4
Molecular Weight593.62 g/mol
Exact Mass593.26
IUPAC Name(2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCCCOC(C)C)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H34FN5O2.C2HF3O2/c1-19(2)35-14-8-13-29-27-31-20(3)15-25(33-27)32-24(17-21-9-5-4-6-10-21)26(34)30-18-22-11-7-12-23(28)16-22;3-2(4,5)1(6)7/h4-7,9-12,15-16,19,24H,8,13-14,17-18H2,1-3H3,(H,30,34)(H2,29,31,32,33);(H,6,7)/t24-;/m0./s1
InChIKeyVUQCHQWGGIJRIL-JIDHJSLPSA-N
XLogP5.12
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.62
LogP ≤ 55.12
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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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527919) is (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccc(F)c2)nc(NCCCOC(C)C)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is VUQCHQWGGIJRIL-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H34FN5O2.C2HF3O2/c1-19(2)35-14-8-13-29-27-31-20(3)15-25(33-27)32-24(17-21-9-5-4-6-10-21)26(34)30-18-22-11-7-12-23(28)16-22;3-2(4,5)1(6)7/h4-7,9-12,15-16,19,24H,8,13-14,17-18H2,1-3H3,(H,30,34)(H2,29,31,32,33);(H,6,7)/t24-;/m0./s1.
What are the key properties of (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 593.62 g/mol, XLogP of 5.12, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-fluorophenyl)methyl]-2-[[6-methyl-2-(3-propan-2-yloxypropylamino)pyrimidin-4-yl]amino]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).