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

C30H30N6O — CID 177154658

IUPAC16-[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
SMILESCCC#Cc1cccc2c1-n1c(nc3ccc(-c4cnc(C5(N)CCC5)nc4)cc31)C(CC)N(C)C2=O
InChIInChI=1S/C30H30N6O/c1-4-6-9-19-10-7-11-22-26(19)36-25-16-20(21-17-32-29(33-18-21)30(31)14-8-15-30)12-13-23(25)34-27(36)24(5-2)35(3)28(22)37/h7,10-13,16-18,24H,4-5,8,14-15,31H2,1-3H3
InChIKeyQVTMBQYMAJXXBU-UHFFFAOYSA-N
MW490.61 g/mol
LogP5.12
Rot. Bonds3

About 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

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 (PubChem CID 177154658) has the molecular formula C30H30N6O and a molecular weight of 490.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-[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
PubChem CID177154658
Molecular FormulaC30H30N6O
Molecular Weight490.61 g/mol
Exact Mass490.25
IUPAC Name16-[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
SMILESCCC#Cc1cccc2c1-n1c(nc3ccc(-c4cnc(C5(N)CCC5)nc4)cc31)C(CC)N(C)C2=O
InChIInChI=1S/C30H30N6O/c1-4-6-9-19-10-7-11-22-26(19)36-25-16-20(21-17-32-29(33-18-21)30(31)14-8-15-30)12-13-23(25)34-27(36)24(5-2)35(3)28(22)37/h7,10-13,16-18,24H,4-5,8,14-15,31H2,1-3H3
InChIKeyQVTMBQYMAJXXBU-UHFFFAOYSA-N
XLogP5.12
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC#Cc1cccc2c1-n1c(nc3ccc(-c4cnc(C5(N)CCC5)nc4)cc31)C(CC)N(C)C2=O.
What is the InChIKey of 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?
The InChIKey is QVTMBQYMAJXXBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O/c1-4-6-9-19-10-7-11-22-26(19)36-25-16-20(21-17-32-29(33-18-21)30(31)14-8-15-30)12-13-23(25)34-27(36)24(5-2)35(3)28(22)37/h7,10-13,16-18,24H,4-5,8,14-15,31H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 490.61 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177154658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).