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

C34H40FN7O2 — CID 138611147

IUPAC2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-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/CF)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C34H40FN7O2/c1-24-7-3-8-25-9-4-11-30(32(24)25)40-18-14-28-29(22-40)37-34(44-23-27-10-6-17-39(27)2)38-33(28)41-19-20-42(26(21-41)13-16-36)31(43)12-5-15-35/h3-5,7-9,11-12,26-27H,6,10,13-15,17-23H2,1-2H3/b12-5+/t26-,27+/m0/s1
InChIKeyPHTVLXYSRXCFAM-ZBLWXTMSSA-N
MW597.74 g/mol
LogP4.43
Rot. Bonds8

About 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-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-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 138611147) has the molecular formula C34H40FN7O2 and a molecular weight of 597.74 g/mol. Its IUPAC name is 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-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-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID138611147
Molecular FormulaC34H40FN7O2
Molecular Weight597.74 g/mol
Exact Mass597.32
IUPAC Name2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-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/CF)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C34H40FN7O2/c1-24-7-3-8-25-9-4-11-30(32(24)25)40-18-14-28-29(22-40)37-34(44-23-27-10-6-17-39(27)2)38-33(28)41-19-20-42(26(21-41)13-16-36)31(43)12-5-15-35/h3-5,7-9,11-12,26-27H,6,10,13-15,17-23H2,1-2H3/b12-5+/t26-,27+/m0/s1
InChIKeyPHTVLXYSRXCFAM-ZBLWXTMSSA-N
XLogP4.43
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.74
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[[(2R)-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-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 138611147) is 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-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-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-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-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-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/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-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is PHTVLXYSRXCFAM-ZBLWXTMSSA-N. The full InChI is InChI=1S/C34H40FN7O2/c1-24-7-3-8-25-9-4-11-30(32(24)25)40-18-14-28-29(22-40)37-34(44-23-27-10-6-17-39(27)2)38-33(28)41-19-20-42(26(21-41)13-16-36)31(43)12-5-15-35/h3-5,7-9,11-12,26-27H,6,10,13-15,17-23H2,1-2H3/b12-5+/t26-,27+/m0/s1.
What are the key properties of 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-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-fluorobut-2-enoyl]-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2R)-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 597.74 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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-[[(2R)-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 138611147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).