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

C32H40FN7O2 — CID 139455556

IUPAC2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc(C)c2C)C3)C[C@@H]1CC#N
InChIInChI=1S/C32H40FN7O2/c1-22-7-4-8-28(23(22)2)37-16-10-26-27(20-37)35-31(42-21-32-11-5-14-39(32)15-6-12-32)36-29(26)38-17-18-40(30(41)24(3)33)25(19-38)9-13-34/h4,7-8,25H,3,5-6,9-12,14-21H2,1-2H3/t25-/m0/s1
InChIKeyTZROEKZOKWAMBN-VWLOTQADSA-N
MW573.72 g/mol
LogP4.08
Rot. Bonds7

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

2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 139455556) has the molecular formula C32H40FN7O2 and a molecular weight of 573.72 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID139455556
Molecular FormulaC32H40FN7O2
Molecular Weight573.72 g/mol
Exact Mass573.32
IUPAC Name2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc(C)c2C)C3)C[C@@H]1CC#N
InChIInChI=1S/C32H40FN7O2/c1-22-7-4-8-28(23(22)2)37-16-10-26-27(20-37)35-31(42-21-32-11-5-14-39(32)15-6-12-32)36-29(26)38-17-18-40(30(41)24(3)33)25(19-38)9-13-34/h4,7-8,25H,3,5-6,9-12,14-21H2,1-2H3/t25-/m0/s1
InChIKeyTZROEKZOKWAMBN-VWLOTQADSA-N
XLogP4.08
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-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-(2,3-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 139455556) is 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc(C)c2C)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is TZROEKZOKWAMBN-VWLOTQADSA-N. The full InChI is InChI=1S/C32H40FN7O2/c1-22-7-4-8-28(23(22)2)37-16-10-26-27(20-37)35-31(42-21-32-11-5-14-39(32)15-6-12-32)36-29(26)38-17-18-40(30(41)24(3)33)25(19-38)9-13-34/h4,7-8,25H,3,5-6,9-12,14-21H2,1-2H3/t25-/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 573.72 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(2,3-dimethylphenyl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 139455556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).