[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone

C23H27Cl2N5O — CID 59670363

IUPAC[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone
SMILESO=C(c1c(Cl)cccc1Cl)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C23H27Cl2N5O/c24-18-5-2-6-19(25)21(18)22(31)29-9-7-16-15-26-23(27-20(16)8-10-29)30-13-11-28(12-14-30)17-3-1-4-17/h2,5-6,15,17H,1,3-4,7-14H2
InChIKeyQHWBFPIAZRFKBR-UHFFFAOYSA-N
MW460.41 g/mol
LogP3.70
Rot. Bonds3

About [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone

[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone (PubChem CID 59670363) has the molecular formula C23H27Cl2N5O and a molecular weight of 460.41 g/mol. Its IUPAC name is [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone.

Molecular Properties

Compound Name[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone
PubChem CID59670363
Molecular FormulaC23H27Cl2N5O
Molecular Weight460.41 g/mol
Exact Mass459.16
IUPAC Name[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone
SMILESO=C(c1c(Cl)cccc1Cl)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C23H27Cl2N5O/c24-18-5-2-6-19(25)21(18)22(31)29-9-7-16-15-26-23(27-20(16)8-10-29)30-13-11-28(12-14-30)17-3-1-4-17/h2,5-6,15,17H,1,3-4,7-14H2
InChIKeyQHWBFPIAZRFKBR-UHFFFAOYSA-N
XLogP3.70
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone?
The IUPAC name of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone (CID 59670363) is [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone.
What is the SMILES notation for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone?
The canonical SMILES for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone is O=C(c1c(Cl)cccc1Cl)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1.
What is the InChIKey of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone?
The InChIKey is QHWBFPIAZRFKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N5O/c24-18-5-2-6-19(25)21(18)22(31)29-9-7-16-15-26-23(27-20(16)8-10-29)30-13-11-28(12-14-30)17-3-1-4-17/h2,5-6,15,17H,1,3-4,7-14H2.
What are the key properties of [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone?
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone has a molecular weight of 460.41 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,6-dichlorophenyl)methanone is sourced from PubChem (CID 59670363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).