4-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

C20H27F3N6O2 — CID 155844333

IUPAC4-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1nc(N2CCCC2)nc2c1CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6.C2HF3O2/c1-14-16-5-9-23(13-15-11-19-22(2)12-15)10-6-17(16)21-18(20-14)24-7-3-4-8-24;3-2(4,5)1(6)7/h11-12H,3-10,13H2,1-2H3;(H,6,7)
InChIKeySBECISHDIQODSB-UHFFFAOYSA-N
MW440.47 g/mol
LogP2.35
Rot. Bonds3

About 4-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

4-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 155844333) has the molecular formula C20H27F3N6O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 4-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID155844333
Molecular FormulaC20H27F3N6O2
Molecular Weight440.47 g/mol
Exact Mass440.21
IUPAC Name4-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1nc(N2CCCC2)nc2c1CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N6.C2HF3O2/c1-14-16-5-9-23(13-15-11-19-22(2)12-15)10-6-17(16)21-18(20-14)24-7-3-4-8-24;3-2(4,5)1(6)7/h11-12H,3-10,13H2,1-2H3;(H,6,7)
InChIKeySBECISHDIQODSB-UHFFFAOYSA-N
XLogP2.35
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 155844333) is 4-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is Cc1nc(N2CCCC2)nc2c1CCN(Cc1cnn(C)c1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is SBECISHDIQODSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6.C2HF3O2/c1-14-16-5-9-23(13-15-11-19-22(2)12-15)10-6-17(16)21-18(20-14)24-7-3-4-8-24;3-2(4,5)1(6)7/h11-12H,3-10,13H2,1-2H3;(H,6,7).
What are the key properties of 4-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
4-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 440.47 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[(1-methylpyrazol-4-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).