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)

C23H27F6N5O4 — CID 118746206

IUPACN-cyclobutyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CCc3ncnc(NC4CCC4)c3CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5.2C2HF3O2/c1-14-4-2-7-16(22-14)12-24-10-8-17-18(9-11-24)20-13-21-19(17)23-15-5-3-6-15;2*3-2(4,5)1(6)7/h2,4,7,13,15H,3,5-6,8-12H2,1H3,(H,20,21,23);2*(H,6,7)
InChIKeyKOKWJKOFYDRJBR-UHFFFAOYSA-N
MW551.49 g/mol
LogP4.01
Rot. Bonds4

About 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)

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) (PubChem CID 118746206) has the molecular formula C23H27F6N5O4 and a molecular weight of 551.49 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound NameN-cyclobutyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746206
Molecular FormulaC23H27F6N5O4
Molecular Weight551.49 g/mol
Exact Mass551.20
IUPAC NameN-cyclobutyl-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CN2CCc3ncnc(NC4CCC4)c3CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5.2C2HF3O2/c1-14-4-2-7-16(22-14)12-24-10-8-17-18(9-11-24)20-13-21-19(17)23-15-5-3-6-15;2*3-2(4,5)1(6)7/h2,4,7,13,15H,3,5-6,8-12H2,1H3,(H,20,21,23);2*(H,6,7)
InChIKeyKOKWJKOFYDRJBR-UHFFFAOYSA-N
XLogP4.01
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.49
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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) with MolForge

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Related Compounds

N-cyclobutyl-7-[(1-methylpyrazol-4-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 171696661
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
7-(cyclopropylmethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
CID 155855098
7-(1H-benzimidazol-2-ylmethyl)-N-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 70709500
[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2-fluoro-6-methylphenyl)methanone
CID 131684759
(3R)-1-[4-(cyclopropylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-phenylbutan-1-one
CID 95896138
4-cyclopropyl-7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
CID 155854927
2-[(6-methyl-2-pyridinyl)methyl]-9-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746600
1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-one
CID 62307525
5-(methoxymethyl)-9-[(6-methyl-2-pyridinyl)methyl]-3-oxa-9-azaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155847593
(3aS,7aS)-4-[(6-methyl-2-pyridinyl)methyl]-1-(5-methylpyrimidin-2-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155830891
4-[4-(cyclobutylamino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbonyl]benzonitrile
CID 97404910

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cc1cccc(CN2CCc3ncnc(NC4CCC4)c3CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 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)?
The InChIKey is KOKWJKOFYDRJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5.2C2HF3O2/c1-14-4-2-7-16(22-14)12-24-10-8-17-18(9-11-24)20-13-21-19(17)23-15-5-3-6-15;2*3-2(4,5)1(6)7/h2,4,7,13,15H,3,5-6,8-12H2,1H3,(H,20,21,23);2*(H,6,7).
What are the key properties of 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)?
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) has a molecular weight of 551.49 g/mol, XLogP of 4.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 118746206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).