4-[7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine;2,2,2-trifluoroacetic acid

C21H26F3N5O3 — CID 118744217

IUPAC4-[7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCc3ncnc(N4CCOCC4)c3CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O.C2HF3O2/c1-15-3-2-4-16(22-15)13-23-7-5-17-18(6-8-23)20-14-21-19(17)24-9-11-25-12-10-24;3-2(4,5)1(6)7/h2-4,14H,5-13H2,1H3;(H,6,7)
InChIKeyTWKPQVZZDARFLZ-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.25
Rot. Bonds3

About 4-[7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine;2,2,2-trifluoroacetic acid

4-[7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 118744217) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 4-[7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID118744217
Molecular FormulaC21H26F3N5O3
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC Name4-[7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CCc3ncnc(N4CCOCC4)c3CC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O.C2HF3O2/c1-15-3-2-4-16(22-15)13-23-7-5-17-18(6-8-23)20-14-21-19(17)24-9-11-25-12-10-24;3-2(4,5)1(6)7/h2-4,14H,5-13H2,1H3;(H,6,7)
InChIKeyTWKPQVZZDARFLZ-UHFFFAOYSA-N
XLogP2.25
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

N-cyclobutyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 118746206
4-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholine;2,2,2-trifluoroacetic acid
CID 155854499
butane;ethane;4-(4-methylpiperazin-1-yl)-7-[(6-methyl-2-pyridinyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 143595660
4-pyrrolidin-1-yl-7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
CID 155850054
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-phenylmethanone
CID 131688529
9-[(6-methyl-2-pyridinyl)methyl]-1-methylsulfonyl-4-oxa-1,9-diazaspiro[5.5]undecane;2,2,2-trifluoroacetic acid
CID 155826477
4-cyclopropyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155854927
5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155847593
4-ethyl-8-[(6-methyl-2-pyridinyl)methyl]-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one;2,2,2-trifluoroacetic acid
CID 155836405
4-methoxy-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 118743407
1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-one
CID 62307525
(4-morpholin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)-(1H-pyrrol-3-yl)methanone
CID 131685908

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine;2,2,2-trifluoroacetic acid (CID 118744217) is 4-[7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine;2,2,2-trifluoroacetic acid is Cc1cccc(CN2CCc3ncnc(N4CCOCC4)c3CC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is TWKPQVZZDARFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O.C2HF3O2/c1-15-3-2-4-16(22-15)13-23-7-5-17-18(6-8-23)20-14-21-19(17)24-9-11-25-12-10-24;3-2(4,5)1(6)7/h2-4,14H,5-13H2,1H3;(H,6,7).
What are the key properties of 4-[7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine;2,2,2-trifluoroacetic acid?
4-[7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 453.47 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).