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-(3,3-difluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

C38H43ClF2N8O2 — CID 169127597

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-(3,3-difluoroazetidin-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(F)(F)C1
InChIInChI=1S/C38H43ClF2N8O2/c39-30-8-1-6-27-7-2-9-32(34(27)30)46-19-12-29-31(23-46)43-36(51-26-37-13-4-17-48(37)18-5-14-37)44-35(29)47-20-21-49(28(22-47)11-15-42)33(50)10-3-16-45-24-38(40,41)25-45/h1-3,6-10,28H,4-5,11-14,16-26H2/b10-3+/t28-/m0/s1
InChIKeyFPQOBMXRWPPYSD-MNJALDQWSA-N
MW717.27 g/mol
LogP5.29
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-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 169127597) has the molecular formula C38H43ClF2N8O2 and a molecular weight of 717.27 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-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
PubChem CID169127597
Molecular FormulaC38H43ClF2N8O2
Molecular Weight717.27 g/mol
Exact Mass716.32
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-(3,3-difluoroazetidin-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(F)(F)C1
InChIInChI=1S/C38H43ClF2N8O2/c39-30-8-1-6-27-7-2-9-32(34(27)30)46-19-12-29-31(23-46)43-36(51-26-37-13-4-17-48(37)18-5-14-37)44-35(29)47-20-21-49(28(22-47)11-15-42)33(50)10-3-16-45-24-38(40,41)25-45/h1-3,6-10,28H,4-5,11-14,16-26H2/b10-3+/t28-/m0/s1
InChIKeyFPQOBMXRWPPYSD-MNJALDQWSA-N
XLogP5.29
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.27
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-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-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (CID 169127597) 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-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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(F)(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-(3,3-difluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?
The InChIKey is FPQOBMXRWPPYSD-MNJALDQWSA-N. The full InChI is InChI=1S/C38H43ClF2N8O2/c39-30-8-1-6-27-7-2-9-32(34(27)30)46-19-12-29-31(23-46)43-36(51-26-37-13-4-17-48(37)18-5-14-37)44-35(29)47-20-21-49(28(22-47)11-15-42)33(50)10-3-16-45-24-38(40,41)25-45/h1-3,6-10,28H,4-5,11-14,16-26H2/b10-3+/t28-/m0/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-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 717.27 g/mol, XLogP of 5.29, 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-(3,3-difluoroazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169127597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).