10-[2-(dimethylamino)ethylamino]-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

C26H27N7O2 — CID 134140514

IUPAC10-[2-(dimethylamino)ethylamino]-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
SMILESCN(C)CCNc1cc(N2CCN(c3ncccn3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C26H27N7O2/c1-31(2)11-10-27-19-16-20(32-12-14-33(15-13-32)26-28-8-5-9-29-26)23-22-21(19)24(34)17-6-3-4-7-18(17)25(22)35-30-23/h3-9,16,27H,10-15H2,1-2H3
InChIKeyGJWWZYOTEYWODM-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.13
Rot. Bonds6

About 10-[2-(dimethylamino)ethylamino]-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-[2-(dimethylamino)ethylamino]-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 134140514) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 10-[2-(dimethylamino)ethylamino]-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-[2-(dimethylamino)ethylamino]-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 CID134140514
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name10-[2-(dimethylamino)ethylamino]-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
SMILESCN(C)CCNc1cc(N2CCN(c3ncccn3)CC2)c2noc3c2c1C(=O)c1ccccc1-3
InChIInChI=1S/C26H27N7O2/c1-31(2)11-10-27-19-16-20(32-12-14-33(15-13-32)26-28-8-5-9-29-26)23-22-21(19)24(34)17-6-3-4-7-18(17)25(22)35-30-23/h3-9,16,27H,10-15H2,1-2H3
InChIKeyGJWWZYOTEYWODM-UHFFFAOYSA-N
XLogP3.13
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[2-(dimethylamino)ethylamino]-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-[2-(dimethylamino)ethylamino]-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 134140514) is 10-[2-(dimethylamino)ethylamino]-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-[2-(dimethylamino)ethylamino]-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-[2-(dimethylamino)ethylamino]-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 CN(C)CCNc1cc(N2CCN(c3ncccn3)CC2)c2noc3c2c1C(=O)c1ccccc1-3.
What is the InChIKey of 10-[2-(dimethylamino)ethylamino]-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 GJWWZYOTEYWODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-31(2)11-10-27-19-16-20(32-12-14-33(15-13-32)26-28-8-5-9-29-26)23-22-21(19)24(34)17-6-3-4-7-18(17)25(22)35-30-23/h3-9,16,27H,10-15H2,1-2H3.
What are the key properties of 10-[2-(dimethylamino)ethylamino]-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-[2-(dimethylamino)ethylamino]-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 469.55 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(dimethylamino)ethylamino]-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 134140514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).