2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C36H42FN7O3 — CID 138611119

IUPAC2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1cccc2cccc(N3CCc4c(nc(OCCCN5C[C@@H]6C[C@H]5CO6)nc4N4CCN(C(=O)/C=C/CF)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C36H42FN7O3/c1-25-6-2-7-26-8-3-9-32(34(25)26)42-16-12-30-31(23-42)39-36(46-19-5-15-41-22-29-20-28(41)24-47-29)40-35(30)43-17-18-44(27(21-43)11-14-38)33(45)10-4-13-37/h2-4,6-10,27-29H,5,11-13,15-24H2,1H3/b10-4+/t27-,28-,29-/m0/s1
InChIKeyHVVJBPJDMKNNNO-VINDLQAJSA-N
MW639.78 g/mol
LogP4.20
Rot. Bonds10

About 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 138611119) has the molecular formula C36H42FN7O3 and a molecular weight of 639.78 g/mol. Its IUPAC name is 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID138611119
Molecular FormulaC36H42FN7O3
Molecular Weight639.78 g/mol
Exact Mass639.33
IUPAC Name2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1cccc2cccc(N3CCc4c(nc(OCCCN5C[C@@H]6C[C@H]5CO6)nc4N4CCN(C(=O)/C=C/CF)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C36H42FN7O3/c1-25-6-2-7-26-8-3-9-32(34(25)26)42-16-12-30-31(23-42)39-36(46-19-5-15-41-22-29-20-28(41)24-47-29)40-35(30)43-17-18-44(27(21-43)11-14-38)33(45)10-4-13-37/h2-4,6-10,27-29H,5,11-13,15-24H2,1H3/b10-4+/t27-,28-,29-/m0/s1
InChIKeyHVVJBPJDMKNNNO-VINDLQAJSA-N
XLogP4.20
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.78
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 138611119) is 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1cccc2cccc(N3CCc4c(nc(OCCCN5C[C@@H]6C[C@H]5CO6)nc4N4CCN(C(=O)/C=C/CF)[C@@H](CC#N)C4)C3)c12.
What is the InChIKey of 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is HVVJBPJDMKNNNO-VINDLQAJSA-N. The full InChI is InChI=1S/C36H42FN7O3/c1-25-6-2-7-26-8-3-9-32(34(25)26)42-16-12-30-31(23-42)39-36(46-19-5-15-41-22-29-20-28(41)24-47-29)40-35(30)43-17-18-44(27(21-43)11-14-38)33(45)10-4-13-37/h2-4,6-10,27-29H,5,11-13,15-24H2,1H3/b10-4+/t27-,28-,29-/m0/s1.
What are the key properties of 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 639.78 g/mol, XLogP of 4.20, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 138611119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).