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

C25H30FN5O — CID 69265284

IUPAC1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3-fluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc(F)c1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C25H30FN5O/c26-21-4-1-3-19(17-21)7-8-24(32)30-11-9-20-18-27-25(28-23(20)10-12-30)31-15-13-29(14-16-31)22-5-2-6-22/h1,3-4,7-8,17-18,22H,2,5-6,9-16H2
InChIKeyZGTPPPSASXBQHX-UHFFFAOYSA-N
MW435.55 g/mol
LogP2.93
Rot. Bonds4

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

1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3-fluorophenyl)prop-2-en-1-one (PubChem CID 69265284) has the molecular formula C25H30FN5O and a molecular weight of 435.55 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-fluorophenyl)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-fluorophenyl)prop-2-en-1-one
PubChem CID69265284
Molecular FormulaC25H30FN5O
Molecular Weight435.55 g/mol
Exact Mass435.24
IUPAC Name1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3-fluorophenyl)prop-2-en-1-one
SMILESO=C(C=Cc1cccc(F)c1)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1
InChIInChI=1S/C25H30FN5O/c26-21-4-1-3-19(17-21)7-8-24(32)30-11-9-20-18-27-25(28-23(20)10-12-30)31-15-13-29(14-16-31)22-5-2-6-22/h1,3-4,7-8,17-18,22H,2,5-6,9-16H2
InChIKeyZGTPPPSASXBQHX-UHFFFAOYSA-N
XLogP2.93
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.93
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-fluorophenyl)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-fluorophenyl)prop-2-en-1-one (CID 69265284) is 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3-fluorophenyl)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-fluorophenyl)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-fluorophenyl)prop-2-en-1-one is O=C(C=Cc1cccc(F)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-fluorophenyl)prop-2-en-1-one?
The InChIKey is ZGTPPPSASXBQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5O/c26-21-4-1-3-19(17-21)7-8-24(32)30-11-9-20-18-27-25(28-23(20)10-12-30)31-15-13-29(14-16-31)22-5-2-6-22/h1,3-4,7-8,17-18,22H,2,5-6,9-16H2.
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-fluorophenyl)prop-2-en-1-one?
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-(3-fluorophenyl)prop-2-en-1-one has a molecular weight of 435.55 g/mol, XLogP of 2.93, 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-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 69265284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).