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

C28H32F4N8O2 — CID 134325875

IUPAC2-[4-[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cncc(F)c2C(F)(F)F)C3)CC1CC#N
InChIInChI=1S/C28H32F4N8O2/c1-3-24(41)40-12-11-39(15-18(40)6-8-33)26-20-7-10-38(23-14-34-13-21(29)25(23)28(30,31)32)16-22(20)35-27(36-26)42-17-19-5-4-9-37(19)2/h3,13-14,18-19H,1,4-7,9-12,15-17H2,2H3
InChIKeyJEUBSPABIRJHIP-UHFFFAOYSA-N
MW588.61 g/mol
LogP3.18
Rot. Bonds7

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

2-[4-[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 134325875) has the molecular formula C28H32F4N8O2 and a molecular weight of 588.61 g/mol. Its IUPAC name is 2-[4-[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrrolidin-2-yl)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-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID134325875
Molecular FormulaC28H32F4N8O2
Molecular Weight588.61 g/mol
Exact Mass588.26
IUPAC Name2-[4-[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cncc(F)c2C(F)(F)F)C3)CC1CC#N
InChIInChI=1S/C28H32F4N8O2/c1-3-24(41)40-12-11-39(15-18(40)6-8-33)26-20-7-10-38(23-14-34-13-21(29)25(23)28(30,31)32)16-22(20)35-27(36-26)42-17-19-5-4-9-37(19)2/h3,13-14,18-19H,1,4-7,9-12,15-17H2,2H3
InChIKeyJEUBSPABIRJHIP-UHFFFAOYSA-N
XLogP3.18
TPSA101.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.61
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

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Related Compounds

CID 176509911
CID 176509911
CID 132144835
CID 132144835
CID 132144901
CID 132144901
CID 132145102
CID 132145102
CID 132145141
CID 132145141
CID 132145142
CID 132145142
CID 132145143
CID 132145143
CID 132145144
CID 132145144
CID 132145442
CID 132145442
CID 132145584
CID 132145584
CID 132145872
CID 132145872
CID 132162833
CID 132162833

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrrolidin-2-yl)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-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 134325875) is 2-[4-[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrrolidin-2-yl)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-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrrolidin-2-yl)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-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cncc(F)c2C(F)(F)F)C3)CC1CC#N.
What is the InChIKey of 2-[4-[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is JEUBSPABIRJHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N8O2/c1-3-24(41)40-12-11-39(15-18(40)6-8-33)26-20-7-10-38(23-14-34-13-21(29)25(23)28(30,31)32)16-22(20)35-27(36-26)42-17-19-5-4-9-37(19)2/h3,13-14,18-19H,1,4-7,9-12,15-17H2,2H3.
What are the key properties of 2-[4-[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[4-[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 588.61 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[5-fluoro-4-(trifluoromethyl)-3-pyridinyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 134325875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).