N-methyl-2-(2-methylpropylamino)-7-pyrimidin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid

C21H27F3N6O3 — CID 118743881

IUPACN-methyl-2-(2-methylpropylamino)-7-pyrimidin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cc2c(nc1NCC(C)C)CCN(c1ccncn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N6O.C2HF3O2/c1-13(2)11-22-18-15(19(26)20-3)10-14-5-8-25(9-6-16(14)24-18)17-4-7-21-12-23-17;3-2(4,5)1(6)7/h4,7,10,12-13H,5-6,8-9,11H2,1-3H3,(H,20,26)(H,22,24);(H,6,7)
InChIKeyOZTQAIWIPGHHTJ-UHFFFAOYSA-N
MW468.48 g/mol
LogP2.54
Rot. Bonds5

About N-methyl-2-(2-methylpropylamino)-7-pyrimidin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid

N-methyl-2-(2-methylpropylamino)-7-pyrimidin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118743881) has the molecular formula C21H27F3N6O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is N-methyl-2-(2-methylpropylamino)-7-pyrimidin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-methyl-2-(2-methylpropylamino)-7-pyrimidin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118743881
Molecular FormulaC21H27F3N6O3
Molecular Weight468.48 g/mol
Exact Mass468.21
IUPAC NameN-methyl-2-(2-methylpropylamino)-7-pyrimidin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)c1cc2c(nc1NCC(C)C)CCN(c1ccncn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N6O.C2HF3O2/c1-13(2)11-22-18-15(19(26)20-3)10-14-5-8-25(9-6-16(14)24-18)17-4-7-21-12-23-17;3-2(4,5)1(6)7/h4,7,10,12-13H,5-6,8-9,11H2,1-3H3,(H,20,26)(H,22,24);(H,6,7)
InChIKeyOZTQAIWIPGHHTJ-UHFFFAOYSA-N
XLogP2.54
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2-methylpropylamino)-7-pyrimidin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-methyl-2-(2-methylpropylamino)-7-pyrimidin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 118743881) is N-methyl-2-(2-methylpropylamino)-7-pyrimidin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-methyl-2-(2-methylpropylamino)-7-pyrimidin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-methyl-2-(2-methylpropylamino)-7-pyrimidin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)c1cc2c(nc1NCC(C)C)CCN(c1ccncn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of N-methyl-2-(2-methylpropylamino)-7-pyrimidin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is OZTQAIWIPGHHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O.C2HF3O2/c1-13(2)11-22-18-15(19(26)20-3)10-14-5-8-25(9-6-16(14)24-18)17-4-7-21-12-23-17;3-2(4,5)1(6)7/h4,7,10,12-13H,5-6,8-9,11H2,1-3H3,(H,20,26)(H,22,24);(H,6,7).
What are the key properties of N-methyl-2-(2-methylpropylamino)-7-pyrimidin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-methyl-2-(2-methylpropylamino)-7-pyrimidin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 468.48 g/mol, XLogP of 2.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2-methylpropylamino)-7-pyrimidin-4-yl-5,6,8,9-tetrahydropyrido[2,3-d]azepine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).