1-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C29H37F3N8O3 — CID 145405146

IUPAC1-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILES[H]/N=C/c1c(N)ccc(C(F)(F)F)c1N1CCc2c(nc(OCCCN3CCOCC3)nc2N2CCN(C(=O)C=C)CC2)C1
InChIInChI=1S/C29H37F3N8O3/c1-2-25(41)38-9-11-39(12-10-38)27-20-6-8-40(26-21(18-33)23(34)5-4-22(26)29(30,31)32)19-24(20)35-28(36-27)43-15-3-7-37-13-16-42-17-14-37/h2,4-5,18,33H,1,3,6-17,19,34H2/b33-18+
InChIKeyLFUCYEGXUCQZON-DPNNOFEESA-N
MW602.66 g/mol
LogP2.57
Rot. Bonds9

About 1-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 145405146) has the molecular formula C29H37F3N8O3 and a molecular weight of 602.66 g/mol. Its IUPAC name is 1-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID145405146
Molecular FormulaC29H37F3N8O3
Molecular Weight602.66 g/mol
Exact Mass602.29
IUPAC Name1-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILES[H]/N=C/c1c(N)ccc(C(F)(F)F)c1N1CCc2c(nc(OCCCN3CCOCC3)nc2N2CCN(C(=O)C=C)CC2)C1
InChIInChI=1S/C29H37F3N8O3/c1-2-25(41)38-9-11-39(12-10-38)27-20-6-8-40(26-21(18-33)23(34)5-4-22(26)29(30,31)32)19-24(20)35-28(36-27)43-15-3-7-37-13-16-42-17-14-37/h2,4-5,18,33H,1,3,6-17,19,34H2/b33-18+
InChIKeyLFUCYEGXUCQZON-DPNNOFEESA-N
XLogP2.57
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.66
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-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 1-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 145405146) is 1-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is [H]/N=C/c1c(N)ccc(C(F)(F)F)c1N1CCc2c(nc(OCCCN3CCOCC3)nc2N2CCN(C(=O)C=C)CC2)C1.
What is the InChIKey of 1-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is LFUCYEGXUCQZON-DPNNOFEESA-N. The full InChI is InChI=1S/C29H37F3N8O3/c1-2-25(41)38-9-11-39(12-10-38)27-20-6-8-40(26-21(18-33)23(34)5-4-22(26)29(30,31)32)19-24(20)35-28(36-27)43-15-3-7-37-13-16-42-17-14-37/h2,4-5,18,33H,1,3,6-17,19,34H2/b33-18+.
What are the key properties of 1-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 602.66 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-(3-morpholin-4-ylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 145405146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).