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

C34H42FN7O2 — CID 166818751

IUPAC2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4c2C[C@H](C)C4)C3)C[C@@H]1CC#N
InChIInChI=1S/C34H42FN7O2/c1-23-18-25-6-3-7-30(28(25)19-23)39-15-9-27-29(21-39)37-33(44-22-34-10-4-13-41(34)14-5-11-34)38-31(27)40-16-17-42(32(43)24(2)35)26(20-40)8-12-36/h3,6-7,23,26H,2,4-5,8-11,13-22H2,1H3/t23-,26+/m1/s1
InChIKeyXXSDVLCINRILQB-BVAGGSTKSA-N
MW599.76 g/mol
LogP4.20
Rot. Bonds7

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

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (PubChem CID 166818751) has the molecular formula C34H42FN7O2 and a molecular weight of 599.76 g/mol. Its IUPAC name is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
PubChem CID166818751
Molecular FormulaC34H42FN7O2
Molecular Weight599.76 g/mol
Exact Mass599.34
IUPAC Name2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4c2C[C@H](C)C4)C3)C[C@@H]1CC#N
InChIInChI=1S/C34H42FN7O2/c1-23-18-25-6-3-7-30(28(25)19-23)39-15-9-27-29(21-39)37-33(44-22-34-10-4-13-41(34)14-5-11-34)38-31(27)40-16-17-42(32(43)24(2)35)26(20-40)8-12-36/h3,6-7,23,26H,2,4-5,8-11,13-22H2,1H3/t23-,26+/m1/s1
InChIKeyXXSDVLCINRILQB-BVAGGSTKSA-N
XLogP4.20
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.76
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile (CID 166818751) is 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-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-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OCC34CCCN3CCC4)nc3c2CCN(c2cccc4c2C[C@H](C)C4)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
The InChIKey is XXSDVLCINRILQB-BVAGGSTKSA-N. The full InChI is InChI=1S/C34H42FN7O2/c1-23-18-25-6-3-7-30(28(25)19-23)39-15-9-27-29(21-39)37-33(44-22-34-10-4-13-41(34)14-5-11-34)38-31(27)40-16-17-42(32(43)24(2)35)26(20-40)8-12-36/h3,6-7,23,26H,2,4-5,8-11,13-22H2,1H3/t23-,26+/m1/s1.
What are the key properties of 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile?
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile has a molecular weight of 599.76 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 166818751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).