2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid

C26H30F6N8O3 — CID 87566537

IUPAC2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2nc(-c3c(N4CCN(CC(=O)NC(C)C)CC4)cccc3C(F)(F)F)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29F3N8O.C2HF3O2/c1-14(2)30-19(36)13-34-9-11-35(12-10-34)18-6-4-5-16(24(25,26)27)20(18)17-8-7-15-21(29-3)32-23(28)33-22(15)31-17;3-2(4,5)1(6)7/h4-8,14H,9-13H2,1-3H3,(H,30,36)(H3,28,29,31,32,33);(H,6,7)
InChIKeyXULKHJIQFPBUOT-UHFFFAOYSA-N
MW616.57 g/mol
LogP3.61
Rot. Bonds6

About 2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid

2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 87566537) has the molecular formula C26H30F6N8O3 and a molecular weight of 616.57 g/mol. Its IUPAC name is 2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
PubChem CID87566537
Molecular FormulaC26H30F6N8O3
Molecular Weight616.57 g/mol
Exact Mass616.23
IUPAC Name2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCNc1nc(N)nc2nc(-c3c(N4CCN(CC(=O)NC(C)C)CC4)cccc3C(F)(F)F)ccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29F3N8O.C2HF3O2/c1-14(2)30-19(36)13-34-9-11-35(12-10-34)18-6-4-5-16(24(25,26)27)20(18)17-8-7-15-21(29-3)32-23(28)33-22(15)31-17;3-2(4,5)1(6)7/h4-8,14H,9-13H2,1-3H3,(H,30,36)(H3,28,29,31,32,33);(H,6,7)
InChIKeyXULKHJIQFPBUOT-UHFFFAOYSA-N
XLogP3.61
TPSA149.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.57
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid (CID 87566537) is 2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid is CNc1nc(N)nc2nc(-c3c(N4CCN(CC(=O)NC(C)C)CC4)cccc3C(F)(F)F)ccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is XULKHJIQFPBUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N8O.C2HF3O2/c1-14(2)30-19(36)13-34-9-11-35(12-10-34)18-6-4-5-16(24(25,26)27)20(18)17-8-7-15-21(29-3)32-23(28)33-22(15)31-17;3-2(4,5)1(6)7/h4-8,14H,9-13H2,1-3H3,(H,30,36)(H3,28,29,31,32,33);(H,6,7).
What are the key properties of 2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 616.57 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-amino-4-(methylamino)pyrido[2,3-d]pyrimidin-7-yl]-3-(trifluoromethyl)phenyl]piperazin-1-yl]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87566537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).