2-methyl-4-[(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C22H21F6N5O4S — CID 118746671

IUPAC2-methyl-4-[(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCc3ncnc(-c4ccncc4)c3CC2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N5S.2C2HF3O2/c1-13-22-15(11-24-13)10-23-8-4-16-17(5-9-23)20-12-21-18(16)14-2-6-19-7-3-14;2*3-2(4,5)1(6)7/h2-3,6-7,11-12H,4-5,8-10H2,1H3;2*(H,6,7)
InChIKeyALXMVBPZITXZHW-UHFFFAOYSA-N
MW565.50 g/mol
LogP4.17
Rot. Bonds3

About 2-methyl-4-[(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-methyl-4-[(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746671) has the molecular formula C22H21F6N5O4S and a molecular weight of 565.50 g/mol. Its IUPAC name is 2-methyl-4-[(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-methyl-4-[(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746671
Molecular FormulaC22H21F6N5O4S
Molecular Weight565.50 g/mol
Exact Mass565.12
IUPAC Name2-methyl-4-[(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCc3ncnc(-c4ccncc4)c3CC2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H19N5S.2C2HF3O2/c1-13-22-15(11-24-13)10-23-8-4-16-17(5-9-23)20-12-21-18(16)14-2-6-19-7-3-14;2*3-2(4,5)1(6)7/h2-3,6-7,11-12H,4-5,8-10H2,1H3;2*(H,6,7)
InChIKeyALXMVBPZITXZHW-UHFFFAOYSA-N
XLogP4.17
TPSA129.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-methyl-4-[(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-methyl-4-[(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 118746671) is 2-methyl-4-[(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-methyl-4-[(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-methyl-4-[(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCc3ncnc(-c4ccncc4)c3CC2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ALXMVBPZITXZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5S.2C2HF3O2/c1-13-22-15(11-24-13)10-23-8-4-16-17(5-9-23)20-12-21-18(16)14-2-6-19-7-3-14;2*3-2(4,5)1(6)7/h2-3,6-7,11-12H,4-5,8-10H2,1H3;2*(H,6,7).
What are the key properties of 2-methyl-4-[(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-methyl-4-[(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 565.50 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).