2-[(2S)-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]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

C39H37F2N9O2 — CID 169127872

IUPAC2-[(2S)-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]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCc1nccc(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6ccccc56)ncc34)C[C@@H]2CC#N)n1
InChIInChI=1S/C39H37F2N9O2/c1-25-43-16-13-28(45-25)10-11-33(51)50-19-18-48(23-29(50)12-15-42)37-32-21-44-35(31-9-4-7-26-6-2-3-8-30(26)31)34(41)36(32)46-38(47-37)52-24-39-14-5-17-49(39)22-27(40)20-39/h2-4,6-11,13,16,21,27,29H,5,12,14,17-20,22-24H2,1H3/b11-10+/t27-,29+,39+/m1/s1
InChIKeyQKBFBRAEFAIIEO-XGPKDVKSSA-N
MW701.78 g/mol
LogP5.68
Rot. Bonds8

About 2-[(2S)-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]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-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]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 169127872) has the molecular formula C39H37F2N9O2 and a molecular weight of 701.78 g/mol. Its IUPAC name is 2-[(2S)-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]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-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]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
PubChem CID169127872
Molecular FormulaC39H37F2N9O2
Molecular Weight701.78 g/mol
Exact Mass701.30
IUPAC Name2-[(2S)-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]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCc1nccc(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6ccccc56)ncc34)C[C@@H]2CC#N)n1
InChIInChI=1S/C39H37F2N9O2/c1-25-43-16-13-28(45-25)10-11-33(51)50-19-18-48(23-29(50)12-15-42)37-32-21-44-35(31-9-4-7-26-6-2-3-8-30(26)31)34(41)36(32)46-38(47-37)52-24-39-14-5-17-49(39)22-27(40)20-39/h2-4,6-11,13,16,21,27,29H,5,12,14,17-20,22-24H2,1H3/b11-10+/t27-,29+,39+/m1/s1
InChIKeyQKBFBRAEFAIIEO-XGPKDVKSSA-N
XLogP5.68
TPSA124.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.78
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(2S)-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]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-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]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-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]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (CID 169127872) is 2-[(2S)-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]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-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]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-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]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is Cc1nccc(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6ccccc56)ncc34)C[C@@H]2CC#N)n1.
What is the InChIKey of 2-[(2S)-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]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?
The InChIKey is QKBFBRAEFAIIEO-XGPKDVKSSA-N. The full InChI is InChI=1S/C39H37F2N9O2/c1-25-43-16-13-28(45-25)10-11-33(51)50-19-18-48(23-29(50)12-15-42)37-32-21-44-35(31-9-4-7-26-6-2-3-8-30(26)31)34(41)36(32)46-38(47-37)52-24-39-14-5-17-49(39)22-27(40)20-39/h2-4,6-11,13,16,21,27,29H,5,12,14,17-20,22-24H2,1H3/b11-10+/t27-,29+,39+/m1/s1.
What are the key properties of 2-[(2S)-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]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?
2-[(2S)-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]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 701.78 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-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]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169127872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).