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

C24H29Cl2N5O — CID 59670463

IUPAC1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2,6-dichlorophenyl)ethanone
SMILESO=C(Cc1c(Cl)cccc1Cl)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C24H29Cl2N5O/c25-20-5-2-6-21(26)19(20)15-23(32)30-9-7-17-16-27-24(28-22(17)8-10-30)31-13-11-29(12-14-31)18-3-1-4-18/h2,5-6,16,18H,1,3-4,7-15H2
InChIKeyJPHTZAZAXGPACY-UHFFFAOYSA-N
MW474.44 g/mol
LogP3.63
Rot. Bonds4

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

1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2,6-dichlorophenyl)ethanone (PubChem CID 59670463) has the molecular formula C24H29Cl2N5O and a molecular weight of 474.44 g/mol. Its IUPAC name is 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2,6-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2,6-dichlorophenyl)ethanone
PubChem CID59670463
Molecular FormulaC24H29Cl2N5O
Molecular Weight474.44 g/mol
Exact Mass473.17
IUPAC Name1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2,6-dichlorophenyl)ethanone
SMILESO=C(Cc1c(Cl)cccc1Cl)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C24H29Cl2N5O/c25-20-5-2-6-21(26)19(20)15-23(32)30-9-7-17-16-27-24(28-22(17)8-10-30)31-13-11-29(12-14-31)18-3-1-4-18/h2,5-6,16,18H,1,3-4,7-15H2
InChIKeyJPHTZAZAXGPACY-UHFFFAOYSA-N
XLogP3.63
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2,6-dichlorophenyl)ethanone?
The IUPAC name of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2,6-dichlorophenyl)ethanone (CID 59670463) is 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2,6-dichlorophenyl)ethanone.
What is the SMILES notation for 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2,6-dichlorophenyl)ethanone?
The canonical SMILES for 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2,6-dichlorophenyl)ethanone is O=C(Cc1c(Cl)cccc1Cl)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1.
What is the InChIKey of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2,6-dichlorophenyl)ethanone?
The InChIKey is JPHTZAZAXGPACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N5O/c25-20-5-2-6-21(26)19(20)15-23(32)30-9-7-17-16-27-24(28-22(17)8-10-30)31-13-11-29(12-14-31)18-3-1-4-18/h2,5-6,16,18H,1,3-4,7-15H2.
What are the key properties of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2,6-dichlorophenyl)ethanone?
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2,6-dichlorophenyl)ethanone has a molecular weight of 474.44 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-(2,6-dichlorophenyl)ethanone is sourced from PubChem (CID 59670463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).