2-[(2S)-1-[(E)-4,4-difluoro-1-hydroxybut-2-enyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C34H41F2N7O2 — CID 146609468

IUPAC2-[(2S)-1-[(E)-4,4-difluoro-1-hydroxybut-2-enyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCN(C(O)/C=C/C(F)F)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C34H41F2N7O2/c1-23-6-3-7-24-8-4-10-29(32(23)24)41-17-14-27-28(21-41)38-34(45-22-26-9-5-16-40(26)2)39-33(27)42-18-19-43(25(20-42)13-15-37)31(44)12-11-30(35)36/h3-4,6-8,10-12,25-26,30-31,44H,5,9,13-14,16-22H2,1-2H3/b12-11+/t25-,26-,31?/m0/s1
InChIKeyIQZLIVJAPMDRBI-VYXRNAPISA-N
MW617.75 g/mol
LogP4.52
Rot. Bonds9

About 2-[(2S)-1-[(E)-4,4-difluoro-1-hydroxybut-2-enyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-[(E)-4,4-difluoro-1-hydroxybut-2-enyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 146609468) has the molecular formula C34H41F2N7O2 and a molecular weight of 617.75 g/mol. Its IUPAC name is 2-[(2S)-1-[(E)-4,4-difluoro-1-hydroxybut-2-enyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-[(E)-4,4-difluoro-1-hydroxybut-2-enyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID146609468
Molecular FormulaC34H41F2N7O2
Molecular Weight617.75 g/mol
Exact Mass617.33
IUPAC Name2-[(2S)-1-[(E)-4,4-difluoro-1-hydroxybut-2-enyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCN(C(O)/C=C/C(F)F)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C34H41F2N7O2/c1-23-6-3-7-24-8-4-10-29(32(23)24)41-17-14-27-28(21-41)38-34(45-22-26-9-5-16-40(26)2)39-33(27)42-18-19-43(25(20-42)13-15-37)31(44)12-11-30(35)36/h3-4,6-8,10-12,25-26,30-31,44H,5,9,13-14,16-22H2,1-2H3/b12-11+/t25-,26-,31?/m0/s1
InChIKeyIQZLIVJAPMDRBI-VYXRNAPISA-N
XLogP4.52
TPSA91.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.75
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(E)-4,4-difluoro-1-hydroxybut-2-enyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-[(E)-4,4-difluoro-1-hydroxybut-2-enyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 146609468) is 2-[(2S)-1-[(E)-4,4-difluoro-1-hydroxybut-2-enyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-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)-4,4-difluoro-1-hydroxybut-2-enyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-[(E)-4,4-difluoro-1-hydroxybut-2-enyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCN(C(O)/C=C/C(F)F)[C@@H](CC#N)C4)C3)c12.
What is the InChIKey of 2-[(2S)-1-[(E)-4,4-difluoro-1-hydroxybut-2-enyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is IQZLIVJAPMDRBI-VYXRNAPISA-N. The full InChI is InChI=1S/C34H41F2N7O2/c1-23-6-3-7-24-8-4-10-29(32(23)24)41-17-14-27-28(21-41)38-34(45-22-26-9-5-16-40(26)2)39-33(27)42-18-19-43(25(20-42)13-15-37)31(44)12-11-30(35)36/h3-4,6-8,10-12,25-26,30-31,44H,5,9,13-14,16-22H2,1-2H3/b12-11+/t25-,26-,31?/m0/s1.
What are the key properties of 2-[(2S)-1-[(E)-4,4-difluoro-1-hydroxybut-2-enyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-[(E)-4,4-difluoro-1-hydroxybut-2-enyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 617.75 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(E)-4,4-difluoro-1-hydroxybut-2-enyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146609468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).