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

C33H35F4N7O3 — CID 134335795

IUPAC2-[4-[7-[3-fluoro-7-(trifluoromethoxy)naphthalen-1-yl]-2-[[(2S)-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(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(F)cc4ccc(OC(F)(F)F)cc24)C3)CC1CC#N
InChIInChI=1S/C33H35F4N7O3/c1-3-30(45)44-14-13-43(18-23(44)8-10-38)31-26-9-12-42(19-28(26)39-32(40-31)46-20-24-5-4-11-41(24)2)29-16-22(34)15-21-6-7-25(17-27(21)29)47-33(35,36)37/h3,6-7,15-17,23-24H,1,4-5,8-9,11-14,18-20H2,2H3/t23?,24-/m0/s1
InChIKeyFMPBVAOSJPCUOF-CGAIIQECSA-N
MW653.68 g/mol
LogP4.82
Rot. Bonds8

About 2-[4-[7-[3-fluoro-7-(trifluoromethoxy)naphthalen-1-yl]-2-[[(2S)-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-[3-fluoro-7-(trifluoromethoxy)naphthalen-1-yl]-2-[[(2S)-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 134335795) has the molecular formula C33H35F4N7O3 and a molecular weight of 653.68 g/mol. Its IUPAC name is 2-[4-[7-[3-fluoro-7-(trifluoromethoxy)naphthalen-1-yl]-2-[[(2S)-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-[3-fluoro-7-(trifluoromethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID134335795
Molecular FormulaC33H35F4N7O3
Molecular Weight653.68 g/mol
Exact Mass653.27
IUPAC Name2-[4-[7-[3-fluoro-7-(trifluoromethoxy)naphthalen-1-yl]-2-[[(2S)-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(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(F)cc4ccc(OC(F)(F)F)cc24)C3)CC1CC#N
InChIInChI=1S/C33H35F4N7O3/c1-3-30(45)44-14-13-43(18-23(44)8-10-38)31-26-9-12-42(19-28(26)39-32(40-31)46-20-24-5-4-11-41(24)2)29-16-22(34)15-21-6-7-25(17-27(21)29)47-33(35,36)37/h3,6-7,15-17,23-24H,1,4-5,8-9,11-14,18-20H2,2H3/t23?,24-/m0/s1
InChIKeyFMPBVAOSJPCUOF-CGAIIQECSA-N
XLogP4.82
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.68
LogP ≤ 54.82
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-[3-fluoro-7-(trifluoromethoxy)naphthalen-1-yl]-2-[[(2S)-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[3-fluoro-7-(trifluoromethoxy)naphthalen-1-yl]-2-[[(2S)-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-[3-fluoro-7-(trifluoromethoxy)naphthalen-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 134335795) is 2-[4-[7-[3-fluoro-7-(trifluoromethoxy)naphthalen-1-yl]-2-[[(2S)-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-[3-fluoro-7-(trifluoromethoxy)naphthalen-1-yl]-2-[[(2S)-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-[3-fluoro-7-(trifluoromethoxy)naphthalen-1-yl]-2-[[(2S)-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(OC[C@@H]3CCCN3C)nc3c2CCN(c2cc(F)cc4ccc(OC(F)(F)F)cc24)C3)CC1CC#N.
What is the InChIKey of 2-[4-[7-[3-fluoro-7-(trifluoromethoxy)naphthalen-1-yl]-2-[[(2S)-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 FMPBVAOSJPCUOF-CGAIIQECSA-N. The full InChI is InChI=1S/C33H35F4N7O3/c1-3-30(45)44-14-13-43(18-23(44)8-10-38)31-26-9-12-42(19-28(26)39-32(40-31)46-20-24-5-4-11-41(24)2)29-16-22(34)15-21-6-7-25(17-27(21)29)47-33(35,36)37/h3,6-7,15-17,23-24H,1,4-5,8-9,11-14,18-20H2,2H3/t23?,24-/m0/s1.
What are the key properties of 2-[4-[7-[3-fluoro-7-(trifluoromethoxy)naphthalen-1-yl]-2-[[(2S)-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-[3-fluoro-7-(trifluoromethoxy)naphthalen-1-yl]-2-[[(2S)-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 653.68 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[3-fluoro-7-(trifluoromethoxy)naphthalen-1-yl]-2-[[(2S)-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 134335795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).