2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

C40H39F2N9O2 — CID 169128122

IUPAC2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1cc(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6ccccc56)ncc34)C[C@@H]2CC#N)nc(C)n1
InChIInChI=1S/C40H39F2N9O2/c1-25-19-29(46-26(2)45-25)11-12-34(52)51-18-17-49(23-30(51)13-15-43)38-33-21-44-36(32-10-5-8-27-7-3-4-9-31(27)32)35(42)37(33)47-39(48-38)53-24-40-14-6-16-50(40)22-28(41)20-40/h3-5,7-12,19,21,28,30H,6,13-14,16-18,20,22-24H2,1-2H3/b12-11+/t28-,30+,40+/m1/s1
InChIKeyJTTAPGWFJAVWRC-ZHCBFCIKSA-N
MW715.81 g/mol
LogP5.99
Rot. Bonds8

About 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile

2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 169128122) has the molecular formula C40H39F2N9O2 and a molecular weight of 715.81 g/mol. Its IUPAC name is 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID169128122
Molecular FormulaC40H39F2N9O2
Molecular Weight715.81 g/mol
Exact Mass715.32
IUPAC Name2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1cc(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6ccccc56)ncc34)C[C@@H]2CC#N)nc(C)n1
InChIInChI=1S/C40H39F2N9O2/c1-25-19-29(46-26(2)45-25)11-12-34(52)51-18-17-49(23-30(51)13-15-43)38-33-21-44-36(32-10-5-8-27-7-3-4-9-31(27)32)35(42)37(33)47-39(48-38)53-24-40-14-6-16-50(40)22-28(41)20-40/h3-5,7-12,19,21,28,30H,6,13-14,16-18,20,22-24H2,1-2H3/b12-11+/t28-,30+,40+/m1/s1
InChIKeyJTTAPGWFJAVWRC-ZHCBFCIKSA-N
XLogP5.99
TPSA124.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.81
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 169128122) is 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1cc(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6ccccc56)ncc34)C[C@@H]2CC#N)nc(C)n1.
What is the InChIKey of 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is JTTAPGWFJAVWRC-ZHCBFCIKSA-N. The full InChI is InChI=1S/C40H39F2N9O2/c1-25-19-29(46-26(2)45-25)11-12-34(52)51-18-17-49(23-30(51)13-15-43)38-33-21-44-36(32-10-5-8-27-7-3-4-9-31(27)32)35(42)37(33)47-39(48-38)53-24-40-14-6-16-50(40)22-28(41)20-40/h3-5,7-12,19,21,28,30H,6,13-14,16-18,20,22-24H2,1-2H3/b12-11+/t28-,30+,40+/m1/s1.
What are the key properties of 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 715.81 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(E)-3-(2,6-dimethylpyrimidin-4-yl)prop-2-enoyl]-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-naphthalen-1-ylpyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169128122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).