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

C39H46ClFN8O2 — CID 176509852

IUPAC2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
SMILESN#CC[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CN1CC[C@@H](F)C1
InChIInChI=1S/C39H46ClFN8O2/c40-32-8-1-6-28-7-2-9-34(36(28)32)46-21-13-31-33(26-46)43-38(51-27-39-14-4-18-48(39)19-5-15-39)44-37(31)47-22-23-49(30(25-47)11-16-42)35(50)10-3-17-45-20-12-29(41)24-45/h1-3,6-10,29-30H,4-5,11-15,17-27H2/b10-3+/t29-,30+/m1/s1
InChIKeyWYMJVKBVSUNBMG-AGPMUOLNSA-N
MW713.30 g/mol
LogP5.38
Rot. Bonds9

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 176509852) has the molecular formula C39H46ClFN8O2 and a molecular weight of 713.30 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
PubChem CID176509852
Molecular FormulaC39H46ClFN8O2
Molecular Weight713.30 g/mol
Exact Mass712.34
IUPAC Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
SMILESN#CC[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CN1CC[C@@H](F)C1
InChIInChI=1S/C39H46ClFN8O2/c40-32-8-1-6-28-7-2-9-34(36(28)32)46-21-13-31-33(26-46)43-38(51-27-39-14-4-18-48(39)19-5-15-39)44-37(31)47-22-23-49(30(25-47)11-16-42)35(50)10-3-17-45-20-12-29(41)24-45/h1-3,6-10,29-30H,4-5,11-15,17-27H2/b10-3+/t29-,30+/m1/s1
InChIKeyWYMJVKBVSUNBMG-AGPMUOLNSA-N
XLogP5.38
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.30
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile (CID 176509852) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile is N#CC[C@H]1CN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CN1CC[C@@H](F)C1.
What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?
The InChIKey is WYMJVKBVSUNBMG-AGPMUOLNSA-N. The full InChI is InChI=1S/C39H46ClFN8O2/c40-32-8-1-6-28-7-2-9-34(36(28)32)46-21-13-31-33(26-46)43-38(51-27-39-14-4-18-48(39)19-5-15-39)44-37(31)47-22-23-49(30(25-47)11-16-42)35(50)10-3-17-45-20-12-29(41)24-45/h1-3,6-10,29-30H,4-5,11-15,17-27H2/b10-3+/t29-,30+/m1/s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 713.30 g/mol, XLogP of 5.38, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-[(3R)-3-fluoropyrrolidin-1-yl]but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 176509852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).