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

C34H41F2N7O2 — CID 142595278

IUPAC2-[(2S)-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5C[C@@H](F)CN5C)nc4N4CCN(C(O)/C=C/CF)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C34H41F2N7O2/c1-23-6-3-7-24-8-4-9-30(32(23)24)41-15-12-28-29(21-41)38-34(45-22-27-18-25(36)19-40(27)2)39-33(28)42-16-17-43(26(20-42)11-14-37)31(44)10-5-13-35/h3-10,25-27,31,44H,11-13,15-22H2,1-2H3/b10-5+/t25-,26+,27+,31?/m1/s1
InChIKeyBDAJFNBDABKLQB-UGPAYUBISA-N
MW617.75 g/mol
LogP4.17
Rot. Bonds9

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

2-[(2S)-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 142595278) has the molecular formula C34H41F2N7O2 and a molecular weight of 617.75 g/mol. Its IUPAC name is 2-[(2S)-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID142595278
Molecular FormulaC34H41F2N7O2
Molecular Weight617.75 g/mol
Exact Mass617.33
IUPAC Name2-[(2S)-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5C[C@@H](F)CN5C)nc4N4CCN(C(O)/C=C/CF)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C34H41F2N7O2/c1-23-6-3-7-24-8-4-9-30(32(23)24)41-15-12-28-29(21-41)38-34(45-22-27-18-25(36)19-40(27)2)39-33(28)42-16-17-43(26(20-42)11-14-37)31(44)10-5-13-35/h3-10,25-27,31,44H,11-13,15-22H2,1-2H3/b10-5+/t25-,26+,27+,31?/m1/s1
InChIKeyBDAJFNBDABKLQB-UGPAYUBISA-N
XLogP4.17
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 ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 142595278) is 2-[(2S)-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-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-fluoro-1-hydroxybut-2-enyl]-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5C[C@@H](F)CN5C)nc4N4CCN(C(O)/C=C/CF)[C@@H](CC#N)C4)C3)c12.
What is the InChIKey of 2-[(2S)-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is BDAJFNBDABKLQB-UGPAYUBISA-N. The full InChI is InChI=1S/C34H41F2N7O2/c1-23-6-3-7-24-8-4-9-30(32(23)24)41-15-12-28-29(21-41)38-34(45-22-27-18-25(36)19-40(27)2)39-33(28)42-16-17-43(26(20-42)11-14-37)31(44)10-5-13-35/h3-10,25-27,31,44H,11-13,15-22H2,1-2H3/b10-5+/t25-,26+,27+,31?/m1/s1.
What are the key properties of 2-[(2S)-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-[(E)-4-fluoro-1-hydroxybut-2-enyl]-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-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 4.17, 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-fluoro-1-hydroxybut-2-enyl]-4-[2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 142595278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).