4-chloro-2-piperidin-1-yl-7-(4,5,6-trifluoro-3-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C19H21ClF3N5 — CID 87869334

IUPAC4-chloro-2-piperidin-1-yl-7-(4,5,6-trifluoro-3-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCc1c(N2CCc3nc(N4CCCCC4)nc(Cl)c3CC2)nc(F)c(F)c1F
InChIInChI=1S/C19H21ClF3N5/c1-11-14(21)15(22)17(23)26-18(11)27-9-5-12-13(6-10-27)24-19(25-16(12)20)28-7-3-2-4-8-28/h2-10H2,1H3
InChIKeyIJAGOFVCQWKIMN-UHFFFAOYSA-N
MW411.86 g/mol
LogP3.85
Rot. Bonds2

About 4-chloro-2-piperidin-1-yl-7-(4,5,6-trifluoro-3-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-chloro-2-piperidin-1-yl-7-(4,5,6-trifluoro-3-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 87869334) has the molecular formula C19H21ClF3N5 and a molecular weight of 411.86 g/mol. Its IUPAC name is 4-chloro-2-piperidin-1-yl-7-(4,5,6-trifluoro-3-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-chloro-2-piperidin-1-yl-7-(4,5,6-trifluoro-3-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID87869334
Molecular FormulaC19H21ClF3N5
Molecular Weight411.86 g/mol
Exact Mass411.14
IUPAC Name4-chloro-2-piperidin-1-yl-7-(4,5,6-trifluoro-3-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCc1c(N2CCc3nc(N4CCCCC4)nc(Cl)c3CC2)nc(F)c(F)c1F
InChIInChI=1S/C19H21ClF3N5/c1-11-14(21)15(22)17(23)26-18(11)27-9-5-12-13(6-10-27)24-19(25-16(12)20)28-7-3-2-4-8-28/h2-10H2,1H3
InChIKeyIJAGOFVCQWKIMN-UHFFFAOYSA-N
XLogP3.85
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-chlorophenyl)-5,6-dimethylpyrimidin-4-yl]-N-(2,2-difluoroethyl)-N-methylpiperidin-4-amine
CID 72104963
7-Benzyl-4-chloro-2-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 59312217
7-benzyl-4-chloro-2-(2-fluorobenzyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 59312350
7-Benzyl-4-chloro-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 59312375
4-Chloro-2-piperidin-1-yl-7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 86615306
4-chloro-2-isopropyl-7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 86718472
4-chloro-N,N-dimethyl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-amine
CID 87632418
2-N-(4-chloro-5-fluoro-3,6-dimethyl-2-pyridinyl)-4-N,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 129149967
2-N-(5-chloro-2-fluoro-3,6-dimethyl-4-pyridinyl)-4-N,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 129149976
4-Chloro-7-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(3-fluorophenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 145481580
1-(5-Chloro-3,4,6-trimethyl-2-pyridinyl)-4,4-difluoroazepane;ethane
CID 169249191
7-Chloro-4-(3,3-difluoropiperidin-1-yl)-8-fluoro-5-methyl-2-methylsulfanylpyrido[4,3-d]pyrimidine
CID 170554026

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-piperidin-1-yl-7-(4,5,6-trifluoro-3-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-chloro-2-piperidin-1-yl-7-(4,5,6-trifluoro-3-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 87869334) is 4-chloro-2-piperidin-1-yl-7-(4,5,6-trifluoro-3-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-chloro-2-piperidin-1-yl-7-(4,5,6-trifluoro-3-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-chloro-2-piperidin-1-yl-7-(4,5,6-trifluoro-3-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is Cc1c(N2CCc3nc(N4CCCCC4)nc(Cl)c3CC2)nc(F)c(F)c1F.
What is the InChIKey of 4-chloro-2-piperidin-1-yl-7-(4,5,6-trifluoro-3-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is IJAGOFVCQWKIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N5/c1-11-14(21)15(22)17(23)26-18(11)27-9-5-12-13(6-10-27)24-19(25-16(12)20)28-7-3-2-4-8-28/h2-10H2,1H3.
What are the key properties of 4-chloro-2-piperidin-1-yl-7-(4,5,6-trifluoro-3-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-chloro-2-piperidin-1-yl-7-(4,5,6-trifluoro-3-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 411.86 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-piperidin-1-yl-7-(4,5,6-trifluoro-3-methyl-2-pyridinyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 87869334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).