2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C25H27F3N8O2 — CID 142595296

IUPAC2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILES[H]/N=C/c1c(N)ccc(C(F)(F)F)c1N1CCc2c(nc(OC)nc2N2CCN(C(=O)C=C)C(CC#N)C2)C1
InChIInChI=1S/C25H27F3N8O2/c1-3-21(37)36-11-10-35(13-15(36)6-8-29)23-16-7-9-34(14-20(16)32-24(33-23)38-2)22-17(12-30)19(31)5-4-18(22)25(26,27)28/h3-5,12,15,30H,1,6-7,9-11,13-14,31H2,2H3/b30-12+
InChIKeyXEVCPWUDQPSPRN-PNQUVVCRSA-N
MW528.54 g/mol
LogP2.76
Rot. Bonds6

About 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 142595296) has the molecular formula C25H27F3N8O2 and a molecular weight of 528.54 g/mol. Its IUPAC name is 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID142595296
Molecular FormulaC25H27F3N8O2
Molecular Weight528.54 g/mol
Exact Mass528.22
IUPAC Name2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILES[H]/N=C/c1c(N)ccc(C(F)(F)F)c1N1CCc2c(nc(OC)nc2N2CCN(C(=O)C=C)C(CC#N)C2)C1
InChIInChI=1S/C25H27F3N8O2/c1-3-21(37)36-11-10-35(13-15(36)6-8-29)23-16-7-9-34(14-20(16)32-24(33-23)38-2)22-17(12-30)19(31)5-4-18(22)25(26,27)28/h3-5,12,15,30H,1,6-7,9-11,13-14,31H2,2H3/b30-12+
InChIKeyXEVCPWUDQPSPRN-PNQUVVCRSA-N
XLogP2.76
TPSA135.46 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.54
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 142595296) is 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is [H]/N=C/c1c(N)ccc(C(F)(F)F)c1N1CCc2c(nc(OC)nc2N2CCN(C(=O)C=C)C(CC#N)C2)C1.
What is the InChIKey of 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is XEVCPWUDQPSPRN-PNQUVVCRSA-N. The full InChI is InChI=1S/C25H27F3N8O2/c1-3-21(37)36-11-10-35(13-15(36)6-8-29)23-16-7-9-34(14-20(16)32-24(33-23)38-2)22-17(12-30)19(31)5-4-18(22)25(26,27)28/h3-5,12,15,30H,1,6-7,9-11,13-14,31H2,2H3/b30-12+.
What are the key properties of 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 528.54 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[3-amino-2-methanimidoyl-6-(trifluoromethyl)phenyl]-2-methoxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 142595296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).