10-(cyclohexylamino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

C28H28N6O2 — CID 20868060

IUPAC10-(cyclohexylamino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESO=C1c2ccccc2-c2onc3c(N4CCN(c5ncccn5)CC4)cc(NC4CCCCC4)c1c23
InChIInChI=1S/C28H28N6O2/c35-26-19-9-4-5-10-20(19)27-24-23(26)21(31-18-7-2-1-3-8-18)17-22(25(24)32-36-27)33-13-15-34(16-14-33)28-29-11-6-12-30-28/h4-6,9-12,17-18,31H,1-3,7-8,13-16H2
InChIKeyFPAFNOXRHBMNKY-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.90
Rot. Bonds4

About 10-(cyclohexylamino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one

10-(cyclohexylamino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (PubChem CID 20868060) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 10-(cyclohexylamino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.

Molecular Properties

Compound Name10-(cyclohexylamino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
PubChem CID20868060
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name10-(cyclohexylamino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
SMILESO=C1c2ccccc2-c2onc3c(N4CCN(c5ncccn5)CC4)cc(NC4CCCCC4)c1c23
InChIInChI=1S/C28H28N6O2/c35-26-19-9-4-5-10-20(19)27-24-23(26)21(31-18-7-2-1-3-8-18)17-22(25(24)32-36-27)33-13-15-34(16-14-33)28-29-11-6-12-30-28/h4-6,9-12,17-18,31H,1-3,7-8,13-16H2
InChIKeyFPAFNOXRHBMNKY-UHFFFAOYSA-N
XLogP4.90
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'quinone_B(5)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(cyclohexylamino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The IUPAC name of 10-(cyclohexylamino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one (CID 20868060) is 10-(cyclohexylamino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one.
What is the SMILES notation for 10-(cyclohexylamino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The canonical SMILES for 10-(cyclohexylamino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is O=C1c2ccccc2-c2onc3c(N4CCN(c5ncccn5)CC4)cc(NC4CCCCC4)c1c23.
What is the InChIKey of 10-(cyclohexylamino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
The InChIKey is FPAFNOXRHBMNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c35-26-19-9-4-5-10-20(19)27-24-23(26)21(31-18-7-2-1-3-8-18)17-22(25(24)32-36-27)33-13-15-34(16-14-33)28-29-11-6-12-30-28/h4-6,9-12,17-18,31H,1-3,7-8,13-16H2.
What are the key properties of 10-(cyclohexylamino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one?
10-(cyclohexylamino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one has a molecular weight of 480.57 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(cyclohexylamino)-12-(4-pyrimidin-2-ylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one is sourced from PubChem (CID 20868060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).