1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

C24H30FN7O2 — CID 146610183

IUPAC1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILES[H]/N=C/c1c(N)cc(C)c(C)c1N1CCc2c(nc(OC)nc2N2CCN(C(=O)C(=C)F)CC2)C1
InChIInChI=1S/C24H30FN7O2/c1-14-11-19(27)18(12-26)21(15(14)2)32-6-5-17-20(13-32)28-24(34-4)29-22(17)30-7-9-31(10-8-30)23(33)16(3)25/h11-12,26H,3,5-10,13,27H2,1-2,4H3/b26-12+
InChIKeyBCVNVBHHMNDZQC-RPPGKUMJSA-N
MW467.55 g/mol
LogP2.38
Rot. Bonds5

About 1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 146610183) has the molecular formula C24H30FN7O2 and a molecular weight of 467.55 g/mol. Its IUPAC name is 1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID146610183
Molecular FormulaC24H30FN7O2
Molecular Weight467.55 g/mol
Exact Mass467.24
IUPAC Name1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILES[H]/N=C/c1c(N)cc(C)c(C)c1N1CCc2c(nc(OC)nc2N2CCN(C(=O)C(=C)F)CC2)C1
InChIInChI=1S/C24H30FN7O2/c1-14-11-19(27)18(12-26)21(15(14)2)32-6-5-17-20(13-32)28-24(34-4)29-22(17)30-7-9-31(10-8-30)23(33)16(3)25/h11-12,26H,3,5-10,13,27H2,1-2,4H3/b26-12+
InChIKeyBCVNVBHHMNDZQC-RPPGKUMJSA-N
XLogP2.38
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 146610183) is 1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is [H]/N=C/c1c(N)cc(C)c(C)c1N1CCc2c(nc(OC)nc2N2CCN(C(=O)C(=C)F)CC2)C1.
What is the InChIKey of 1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is BCVNVBHHMNDZQC-RPPGKUMJSA-N. The full InChI is InChI=1S/C24H30FN7O2/c1-14-11-19(27)18(12-26)21(15(14)2)32-6-5-17-20(13-32)28-24(34-4)29-22(17)30-7-9-31(10-8-30)23(33)16(3)25/h11-12,26H,3,5-10,13,27H2,1-2,4H3/b26-12+.
What are the key properties of 1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one?
1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 467.55 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(3-amino-2-methanimidoyl-5,6-dimethylphenyl)-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 146610183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).