10-ethyl-3-ethynyl-9-methyl-16-pyrimidin-5-yl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one

C24H19N5O — CID 177154585

IUPAC10-ethyl-3-ethynyl-9-methyl-16-pyrimidin-5-yl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one
SMILESC#Cc1cccc2c1-n1c(nc3ccc(-c4cncnc4)cc31)C(CC)N(C)C2=O
InChIInChI=1S/C24H19N5O/c1-4-15-7-6-8-18-22(15)29-21-11-16(17-12-25-14-26-13-17)9-10-19(21)27-23(29)20(5-2)28(3)24(18)30/h1,6-14,20H,5H2,2-3H3
InChIKeyLXPZDYRHOSFGAY-UHFFFAOYSA-N
MW393.45 g/mol
LogP4.00
Rot. Bonds2

About 10-ethyl-3-ethynyl-9-methyl-16-pyrimidin-5-yl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one

10-ethyl-3-ethynyl-9-methyl-16-pyrimidin-5-yl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one (PubChem CID 177154585) has the molecular formula C24H19N5O and a molecular weight of 393.45 g/mol. Its IUPAC name is 10-ethyl-3-ethynyl-9-methyl-16-pyrimidin-5-yl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one.

Molecular Properties

Compound Name10-ethyl-3-ethynyl-9-methyl-16-pyrimidin-5-yl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one
PubChem CID177154585
Molecular FormulaC24H19N5O
Molecular Weight393.45 g/mol
Exact Mass393.16
IUPAC Name10-ethyl-3-ethynyl-9-methyl-16-pyrimidin-5-yl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one
SMILESC#Cc1cccc2c1-n1c(nc3ccc(-c4cncnc4)cc31)C(CC)N(C)C2=O
InChIInChI=1S/C24H19N5O/c1-4-15-7-6-8-18-22(15)29-21-11-16(17-12-25-14-26-13-17)9-10-19(21)27-23(29)20(5-2)28(3)24(18)30/h1,6-14,20H,5H2,2-3H3
InChIKeyLXPZDYRHOSFGAY-UHFFFAOYSA-N
XLogP4.00
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-ethyl-3-ethynyl-9-methyl-16-pyrimidin-5-yl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one with MolForge

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Related Compounds

16-[2-(1-aminocyclobutyl)pyrimidin-5-yl]-3-but-1-ynyl-10-ethyl-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one
CID 177154658
16-chloro-10-ethyl-3-hydroxy-9-methyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one
CID 177154640
3-(difluoromethoxy)-10-ethyl-9-methyl-16-[2-(1,2,4-thiadiazol-5-yl)ethynyl]-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one
CID 171806220
10-ethyl-16-[(Z)-3-imino-1-(pyrrolidin-2-ylmethylideneamino)prop-1-en-2-yl]-9-methyl-3-prop-1-ynyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one
CID 177154676
methyl 6-[3-(difluoromethoxy)-10-ethyl-9-methyl-8-oxo-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-16-yl]hex-5-ynoate
CID 171806271
3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)phenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one
CID 171643659
(1R,11R)-5-[4-(aminomethyl)phenyl]-18-ethynyl-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-13-one
CID 177154610
CID 171643384
CID 171643384
3-(difluoromethoxy)-16-[4-(dimethylphosphorylmethyl)-2,3-difluorophenyl]-10-ethyl-9-(trihydroxymethyl)-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,11,13(18),14,16-heptaen-8-one
CID 171643821
3-ethynyl-2-[2-[1-(methylamino)propyl]-6-[2-(2-methylspiro[3.3]heptan-2-yl)pyrimidin-5-yl]benzimidazol-1-yl]benzaldehyde
CID 177154649
ethyl 2-[[5-[(1R,11R)-18-cyclopropyl-12-methyl-13-oxo-2,9,12-triazapentacyclo[9.8.1.02,10.03,8.014,19]icosa-3(8),4,6,9,14,16,18-heptaen-5-yl]pyrimidin-2-yl]amino]acetate
CID 178039384
N'-[3-chloro-16-(6-dimethylphosphanyl-3-pyridinyl)-10-ethyl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,8,11,13(18),14,16-octaen-8-yl]methanimidamide
CID 178024787

Frequently Asked Questions

What is the IUPAC name of 10-ethyl-3-ethynyl-9-methyl-16-pyrimidin-5-yl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one?
The IUPAC name of 10-ethyl-3-ethynyl-9-methyl-16-pyrimidin-5-yl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one (CID 177154585) is 10-ethyl-3-ethynyl-9-methyl-16-pyrimidin-5-yl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one.
What is the SMILES notation for 10-ethyl-3-ethynyl-9-methyl-16-pyrimidin-5-yl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one?
The canonical SMILES for 10-ethyl-3-ethynyl-9-methyl-16-pyrimidin-5-yl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one is C#Cc1cccc2c1-n1c(nc3ccc(-c4cncnc4)cc31)C(CC)N(C)C2=O.
What is the InChIKey of 10-ethyl-3-ethynyl-9-methyl-16-pyrimidin-5-yl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one?
The InChIKey is LXPZDYRHOSFGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N5O/c1-4-15-7-6-8-18-22(15)29-21-11-16(17-12-25-14-26-13-17)9-10-19(21)27-23(29)20(5-2)28(3)24(18)30/h1,6-14,20H,5H2,2-3H3.
What are the key properties of 10-ethyl-3-ethynyl-9-methyl-16-pyrimidin-5-yl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one?
10-ethyl-3-ethynyl-9-methyl-16-pyrimidin-5-yl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one has a molecular weight of 393.45 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethyl-3-ethynyl-9-methyl-16-pyrimidin-5-yl-1,9,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-2,4,6,11,13(18),14,16-heptaen-8-one is sourced from PubChem (CID 177154585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).