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

C36H42FN7O2 — CID 138638009

IUPAC2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CCN(C(=O)/C=C/CF)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C36H42FN7O2/c1-26-7-2-8-27-9-3-10-31(33(26)27)41-20-13-29-30(24-41)39-35(46-25-36-14-5-18-43(36)19-6-15-36)40-34(29)42-21-22-44(28(23-42)12-17-38)32(45)11-4-16-37/h2-4,7-11,28H,5-6,12-16,18-25H2,1H3/b11-4+/t28-/m0/s1
InChIKeySWVPDMNGEWKHID-RNBJNODMSA-N
MW623.78 g/mol
LogP4.96
Rot. Bonds8

About 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-fluorobut-2-enoyl]-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 138638009) has the molecular formula C36H42FN7O2 and a molecular weight of 623.78 g/mol. Its IUPAC name is 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-fluorobut-2-enoyl]-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID138638009
Molecular FormulaC36H42FN7O2
Molecular Weight623.78 g/mol
Exact Mass623.34
IUPAC Name2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESCc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4N4CCN(C(=O)/C=C/CF)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C36H42FN7O2/c1-26-7-2-8-27-9-3-10-31(33(26)27)41-20-13-29-30(24-41)39-35(46-25-36-14-5-18-43(36)19-6-15-36)40-34(29)42-21-22-44(28(23-42)12-17-38)32(45)11-4-16-37/h2-4,7-11,28H,5-6,12-16,18-25H2,1H3/b11-4+/t28-/m0/s1
InChIKeySWVPDMNGEWKHID-RNBJNODMSA-N
XLogP4.96
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.78
LogP ≤ 54.96
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-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-fluorobut-2-enoyl]-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 138638009) is 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-fluorobut-2-enoyl]-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-fluorobut-2-enoyl]-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is Cc1cccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)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-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is SWVPDMNGEWKHID-RNBJNODMSA-N. The full InChI is InChI=1S/C36H42FN7O2/c1-26-7-2-8-27-9-3-10-31(33(26)27)41-20-13-29-30(24-41)39-35(46-25-36-14-5-18-43(36)19-6-15-36)40-34(29)42-21-22-44(28(23-42)12-17-38)32(45)11-4-16-37/h2-4,7-11,28H,5-6,12-16,18-25H2,1H3/b11-4+/t28-/m0/s1.
What are the key properties of 2-[(2S)-1-[(E)-4-fluorobut-2-enoyl]-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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-fluorobut-2-enoyl]-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 623.78 g/mol, XLogP of 4.96, 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-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-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 138638009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).