2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C34H42FN7O2 — CID 166818750

IUPAC2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c2CCN(c2cccc4c2C[C@H](C)C4)C3)C[C@@H]1CC#N
InChIInChI=1S/C34H42FN7O2/c1-3-31(43)42-15-14-40(20-26(42)8-11-36)32-27-9-13-39(30-7-4-6-24-16-23(2)17-28(24)30)21-29(27)37-33(38-32)44-22-34-10-5-12-41(34)19-25(35)18-34/h3-4,6-7,23,25-26H,1,5,8-10,12-22H2,2H3/t23-,25-,26+,34?/m1/s1
InChIKeyGPCVKQHKWDEERP-CUHJKWNFSA-N
MW599.76 g/mol
LogP3.85
Rot. Bonds7

About 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 166818750) has the molecular formula C34H42FN7O2 and a molecular weight of 599.76 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID166818750
Molecular FormulaC34H42FN7O2
Molecular Weight599.76 g/mol
Exact Mass599.34
IUPAC Name2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c2CCN(c2cccc4c2C[C@H](C)C4)C3)C[C@@H]1CC#N
InChIInChI=1S/C34H42FN7O2/c1-3-31(43)42-15-14-40(20-26(42)8-11-36)32-27-9-13-39(30-7-4-6-24-16-23(2)17-28(24)30)21-29(27)37-33(38-32)44-22-34-10-5-12-41(34)19-25(35)18-34/h3-4,6-7,23,25-26H,1,5,8-10,12-22H2,2H3/t23-,25-,26+,34?/m1/s1
InChIKeyGPCVKQHKWDEERP-CUHJKWNFSA-N
XLogP3.85
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 ≤ 53.85
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-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 166818750) is 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC34CCCN3C[C@H](F)C4)nc3c2CCN(c2cccc4c2C[C@H](C)C4)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is GPCVKQHKWDEERP-CUHJKWNFSA-N. The full InChI is InChI=1S/C34H42FN7O2/c1-3-31(43)42-15-14-40(20-26(42)8-11-36)32-27-9-13-39(30-7-4-6-24-16-23(2)17-28(24)30)21-29(27)37-33(38-32)44-22-34-10-5-12-41(34)19-25(35)18-34/h3-4,6-7,23,25-26H,1,5,8-10,12-22H2,2H3/t23-,25-,26+,34?/m1/s1.
What are the key properties of 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 599.76 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[2-[[(2R)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[(2R)-2-methyl-2,3-dihydro-1H-inden-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 166818750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).