4-(2-aminopyrimidin-4-yl)-N-[3-(cyclopropylcarbamoyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

C21H24F3N7O4 — CID 117077877

IUPAC4-(2-aminopyrimidin-4-yl)-N-[3-(cyclopropylcarbamoyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNc1nccc(N2CCN(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N7O2.C2HF3O2/c20-18-21-7-6-16(24-18)25-8-10-26(11-9-25)19(28)23-15-3-1-2-13(12-15)17(27)22-14-4-5-14;3-2(4,5)1(6)7/h1-3,6-7,12,14H,4-5,8-11H2,(H,22,27)(H,23,28)(H2,20,21,24);(H,6,7)
InChIKeyUQGPPBMBYJAJJX-UHFFFAOYSA-N
MW495.46 g/mol
LogP1.94
Rot. Bonds4

About 4-(2-aminopyrimidin-4-yl)-N-[3-(cyclopropylcarbamoyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid

4-(2-aminopyrimidin-4-yl)-N-[3-(cyclopropylcarbamoyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 117077877) has the molecular formula C21H24F3N7O4 and a molecular weight of 495.46 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-4-yl)-N-[3-(cyclopropylcarbamoyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(2-aminopyrimidin-4-yl)-N-[3-(cyclopropylcarbamoyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID117077877
Molecular FormulaC21H24F3N7O4
Molecular Weight495.46 g/mol
Exact Mass495.18
IUPAC Name4-(2-aminopyrimidin-4-yl)-N-[3-(cyclopropylcarbamoyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNc1nccc(N2CCN(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N7O2.C2HF3O2/c20-18-21-7-6-16(24-18)25-8-10-26(11-9-25)19(28)23-15-3-1-2-13(12-15)17(27)22-14-4-5-14;3-2(4,5)1(6)7/h1-3,6-7,12,14H,4-5,8-11H2,(H,22,27)(H,23,28)(H2,20,21,24);(H,6,7)
InChIKeyUQGPPBMBYJAJJX-UHFFFAOYSA-N
XLogP1.94
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopyrimidin-4-yl)-N-[3-(cyclopropylcarbamoyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(2-aminopyrimidin-4-yl)-N-[3-(cyclopropylcarbamoyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 117077877) is 4-(2-aminopyrimidin-4-yl)-N-[3-(cyclopropylcarbamoyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(2-aminopyrimidin-4-yl)-N-[3-(cyclopropylcarbamoyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(2-aminopyrimidin-4-yl)-N-[3-(cyclopropylcarbamoyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is Nc1nccc(N2CCN(C(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(2-aminopyrimidin-4-yl)-N-[3-(cyclopropylcarbamoyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UQGPPBMBYJAJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O2.C2HF3O2/c20-18-21-7-6-16(24-18)25-8-10-26(11-9-25)19(28)23-15-3-1-2-13(12-15)17(27)22-14-4-5-14;3-2(4,5)1(6)7/h1-3,6-7,12,14H,4-5,8-11H2,(H,22,27)(H,23,28)(H2,20,21,24);(H,6,7).
What are the key properties of 4-(2-aminopyrimidin-4-yl)-N-[3-(cyclopropylcarbamoyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid?
4-(2-aminopyrimidin-4-yl)-N-[3-(cyclopropylcarbamoyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 495.46 g/mol, XLogP of 1.94, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopyrimidin-4-yl)-N-[3-(cyclopropylcarbamoyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).