3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one

C23H33N5O2 — CID 138665875

IUPAC3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(ncnc2OCCC)C1)=C(C)C
InChIInChI=1S/C23H33N5O2/c1-7-12-30-21-17-8-11-28(13-18(17)25-14-26-21)22(29)19(15(2)3)16(4)20(24-6)27-23(5)9-10-23/h14,27H,6-13H2,1-5H3/b20-16-
InChIKeyVGKYRBGCPNIVNP-SILNSSARSA-N
MW411.55 g/mol
LogP3.56
Rot. Bonds8

About 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one

3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one (PubChem CID 138665875) has the molecular formula C23H33N5O2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one
PubChem CID138665875
Molecular FormulaC23H33N5O2
Molecular Weight411.55 g/mol
Exact Mass411.26
IUPAC Name3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(ncnc2OCCC)C1)=C(C)C
InChIInChI=1S/C23H33N5O2/c1-7-12-30-21-17-8-11-28(13-18(17)25-14-26-21)22(29)19(15(2)3)16(4)20(24-6)27-23(5)9-10-23/h14,27H,6-13H2,1-5H3/b20-16-
InChIKeyVGKYRBGCPNIVNP-SILNSSARSA-N
XLogP3.56
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-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 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one (CID 138665875) is 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)N1CCc2c(ncnc2OCCC)C1)=C(C)C.
What is the InChIKey of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one?
The InChIKey is VGKYRBGCPNIVNP-SILNSSARSA-N. The full InChI is InChI=1S/C23H33N5O2/c1-7-12-30-21-17-8-11-28(13-18(17)25-14-26-21)22(29)19(15(2)3)16(4)20(24-6)27-23(5)9-10-23/h14,27H,6-13H2,1-5H3/b20-16-.
What are the key properties of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one?
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one has a molecular weight of 411.55 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-1-(4-propoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl)but-2-en-1-one is sourced from PubChem (CID 138665875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).