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

C21H24F3N5O3 — CID 155843838

IUPAC(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(N2CCCC2)nc2c1CCN(C(=O)c1ccccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5O.C2HF3O2/c1-14-15-7-12-23(18(25)17-6-2-3-9-20-17)13-8-16(15)22-19(21-14)24-10-4-5-11-24;3-2(4,5)1(6)7/h2-3,6,9H,4-5,7-8,10-13H2,1H3;(H,6,7)
InChIKeyPLAJAGQTPOKGHH-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.65
Rot. Bonds2

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

(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 155843838) has the molecular formula C21H24F3N5O3 and a molecular weight of 451.45 g/mol. Its IUPAC name is (4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID155843838
Molecular FormulaC21H24F3N5O3
Molecular Weight451.45 g/mol
Exact Mass451.18
IUPAC Name(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(N2CCCC2)nc2c1CCN(C(=O)c1ccccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H23N5O.C2HF3O2/c1-14-15-7-12-23(18(25)17-6-2-3-9-20-17)13-8-16(15)22-19(21-14)24-10-4-5-11-24;3-2(4,5)1(6)7/h2-3,6,9H,4-5,7-8,10-13H2,1H3;(H,6,7)
InChIKeyPLAJAGQTPOKGHH-UHFFFAOYSA-N
XLogP2.65
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155849307
[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155842521
pyridin-2-yl-(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 155857087
(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone
CID 97381402
(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 118743589
pyridin-2-yl-(1-pyrimidin-2-yl-1,8-diazaspiro[4.5]decan-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 155843116
(1,3-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)-pyridin-2-ylmethanone
CID 84582242
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyridin-2-ylmethanone
CID 59670038
N-(2-methoxyethyl)-N,1-dimethyl-5-(pyridine-2-carbonyl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155862758
(2-chlorophenyl)-(2-piperidin-1-yl-4-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 42855739
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 30346280
(2-methylphenyl)-(4-morpholin-4-yl-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 46050939

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 155843838) is (4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is Cc1nc(N2CCCC2)nc2c1CCN(C(=O)c1ccccn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of (4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is PLAJAGQTPOKGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O.C2HF3O2/c1-14-15-7-12-23(18(25)17-6-2-3-9-20-17)13-8-16(15)22-19(21-14)24-10-4-5-11-24;3-2(4,5)1(6)7/h2-3,6,9H,4-5,7-8,10-13H2,1H3;(H,6,7).
What are the key properties of (4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid?
(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 451.45 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-pyridin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).