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

C21H28F3N5O3 — CID 44527801

IUPAC3-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(C)Nc1nc(C)cc(NCCC(=O)Nc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O.C2HF3O2/c1-4-8-14(2)21-19-22-15(3)13-17(24-19)20-12-11-18(25)23-16-9-6-5-7-10-16;3-2(4,5)1(6)7/h5-7,9-10,13-14H,4,8,11-12H2,1-3H3,(H,23,25)(H2,20,21,22,24);(H,6,7)
InChIKeyIGMQEKSFUQSNAC-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.46
Rot. Bonds9

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

3-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527801) has the molecular formula C21H28F3N5O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is 3-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527801
Molecular FormulaC21H28F3N5O3
Molecular Weight455.48 g/mol
Exact Mass455.21
IUPAC Name3-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(C)Nc1nc(C)cc(NCCC(=O)Nc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O.C2HF3O2/c1-4-8-14(2)21-19-22-15(3)13-17(24-19)20-12-11-18(25)23-16-9-6-5-7-10-16;3-2(4,5)1(6)7/h5-7,9-10,13-14H,4,8,11-12H2,1-3H3,(H,23,25)(H2,20,21,22,24);(H,6,7)
InChIKeyIGMQEKSFUQSNAC-UHFFFAOYSA-N
XLogP4.46
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527801) is 3-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid is CCCC(C)Nc1nc(C)cc(NCCC(=O)Nc2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is IGMQEKSFUQSNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O.C2HF3O2/c1-4-8-14(2)21-19-22-15(3)13-17(24-19)20-12-11-18(25)23-16-9-6-5-7-10-16;3-2(4,5)1(6)7/h5-7,9-10,13-14H,4,8,11-12H2,1-3H3,(H,23,25)(H2,20,21,22,24);(H,6,7).
What are the key properties of 3-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid?
3-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 455.48 g/mol, XLogP of 4.46, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).