2-[(2S)-4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C30H35ClFN7O2 — CID 156843617

IUPAC2-[(2S)-4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4cccc(Cl)c42)C3)C[C@@H]1CC#N
InChIInChI=1S/C30H35ClFN7O2/c1-19(32)29(40)39-14-13-37(15-21(39)10-11-33)28-23-16-38(26-9-8-20-5-3-7-24(31)27(20)26)17-25(23)34-30(35-28)41-18-22-6-4-12-36(22)2/h3,5,7,21-22,26H,1,4,6,8-10,12-18H2,2H3/t21-,22-,26?/m0/s1
InChIKeyZNNRHNMUUYODSM-PFXBLUCKSA-N
MW580.11 g/mol
LogP4.02
Rot. Bonds7

About 2-[(2S)-4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 156843617) has the molecular formula C30H35ClFN7O2 and a molecular weight of 580.11 g/mol. Its IUPAC name is 2-[(2S)-4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID156843617
Molecular FormulaC30H35ClFN7O2
Molecular Weight580.11 g/mol
Exact Mass579.25
IUPAC Name2-[(2S)-4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4cccc(Cl)c42)C3)C[C@@H]1CC#N
InChIInChI=1S/C30H35ClFN7O2/c1-19(32)29(40)39-14-13-37(15-21(39)10-11-33)28-23-16-38(26-9-8-20-5-3-7-24(31)27(20)26)17-25(23)34-30(35-28)41-18-22-6-4-12-36(22)2/h3,5,7,21-22,26H,1,4,6,8-10,12-18H2,2H3/t21-,22-,26?/m0/s1
InChIKeyZNNRHNMUUYODSM-PFXBLUCKSA-N
XLogP4.02
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.11
LogP ≤ 54.02
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-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[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-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 156843617) is 2-[(2S)-4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4cccc(Cl)c42)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is ZNNRHNMUUYODSM-PFXBLUCKSA-N. The full InChI is InChI=1S/C30H35ClFN7O2/c1-19(32)29(40)39-14-13-37(15-21(39)10-11-33)28-23-16-38(26-9-8-20-5-3-7-24(31)27(20)26)17-25(23)34-30(35-28)41-18-22-6-4-12-36(22)2/h3,5,7,21-22,26H,1,4,6,8-10,12-18H2,2H3/t21-,22-,26?/m0/s1.
What are the key properties of 2-[(2S)-4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 580.11 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[6-(7-chloro-2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 156843617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).