2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C36H41ClFN7O3 — CID 139451275

IUPAC2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC3CCN(C4CCOCC4)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C36H41ClFN7O3/c1-24(38)35(46)45-19-18-44(22-27(45)8-14-39)34-29-11-17-43(32-7-3-5-25-4-2-6-30(37)33(25)32)23-31(29)40-36(41-34)48-28-9-15-42(16-10-28)26-12-20-47-21-13-26/h2-7,26-28H,1,8-13,15-23H2/t27-/m0/s1
InChIKeyZMMUOQMDTMQVMA-MHZLTWQESA-N
MW674.22 g/mol
LogP5.28
Rot. Bonds7

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 139451275) has the molecular formula C36H41ClFN7O3 and a molecular weight of 674.22 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID139451275
Molecular FormulaC36H41ClFN7O3
Molecular Weight674.22 g/mol
Exact Mass673.29
IUPAC Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC3CCN(C4CCOCC4)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIInChI=1S/C36H41ClFN7O3/c1-24(38)35(46)45-19-18-44(22-27(45)8-14-39)34-29-11-17-43(32-7-3-5-25-4-2-6-30(37)33(25)32)23-31(29)40-36(41-34)48-28-9-15-42(16-10-28)26-12-20-47-21-13-26/h2-7,26-28H,1,8-13,15-23H2/t27-/m0/s1
InChIKeyZMMUOQMDTMQVMA-MHZLTWQESA-N
XLogP5.28
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.22
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 139451275) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC3CCN(C4CCOCC4)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is ZMMUOQMDTMQVMA-MHZLTWQESA-N. The full InChI is InChI=1S/C36H41ClFN7O3/c1-24(38)35(46)45-19-18-44(22-27(45)8-14-39)34-29-11-17-43(32-7-3-5-25-4-2-6-30(37)33(25)32)23-31(29)40-36(41-34)48-28-9-15-42(16-10-28)26-12-20-47-21-13-26/h2-7,26-28H,1,8-13,15-23H2/t27-/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 674.22 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[1-(oxan-4-yl)piperidin-4-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 139451275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).