1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one

C25H29Cl2N5O — CID 69264605

IUPAC1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C25H29Cl2N5O/c26-21-6-4-18(16-22(21)27)5-7-24(33)31-10-8-19-17-28-25(29-23(19)9-11-31)32-14-12-30(13-15-32)20-2-1-3-20/h4-7,16-17,20H,1-3,8-15H2
InChIKeyJBYQWSBKLZGJLG-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.10
Rot. Bonds4

About 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one

1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 69264605) has the molecular formula C25H29Cl2N5O and a molecular weight of 486.45 g/mol. Its IUPAC name is 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
PubChem CID69264605
Molecular FormulaC25H29Cl2N5O
Molecular Weight486.45 g/mol
Exact Mass485.17
IUPAC Name1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1ccc(Cl)c(Cl)c1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C25H29Cl2N5O/c26-21-6-4-18(16-22(21)27)5-7-24(33)31-10-8-19-17-28-25(29-23(19)9-11-31)32-14-12-30(13-15-32)20-2-1-3-20/h4-7,16-17,20H,1-3,8-15H2
InChIKeyJBYQWSBKLZGJLG-UHFFFAOYSA-N
XLogP4.10
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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]-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one (CID 69264605) is 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one is O=C(C=Cc1ccc(Cl)c(Cl)c1)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]-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is JBYQWSBKLZGJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N5O/c26-21-6-4-18(16-22(21)27)5-7-24(33)31-10-8-19-17-28-25(29-23(19)9-11-31)32-14-12-30(13-15-32)20-2-1-3-20/h4-7,16-17,20H,1-3,8-15H2.
What are the key properties of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one?
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 486.45 g/mol, XLogP of 4.10, 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]-3-(3,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 69264605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).