2-[(2S)-4-[6-(6,7-dichloro-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

C30H34Cl2FN7O2 — CID 156843674

IUPAC2-[(2S)-4-[6-(6,7-dichloro-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(C2CCc4ccc(Cl)c(Cl)c42)C3)C[C@@H]1CC#N
InChIInChI=1S/C30H34Cl2FN7O2/c1-18(33)29(41)40-13-12-38(14-20(40)9-10-34)28-22-15-39(25-8-6-19-5-7-23(31)27(32)26(19)25)16-24(22)35-30(36-28)42-17-21-4-3-11-37(21)2/h5,7,20-21,25H,1,3-4,6,8-9,11-17H2,2H3/t20-,21-,25?/m0/s1
InChIKeySKSBMAQRXTVBRX-ZLTNKZLJSA-N
MW614.55 g/mol
LogP4.67
Rot. Bonds7

About 2-[(2S)-4-[6-(6,7-dichloro-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-(6,7-dichloro-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 156843674) has the molecular formula C30H34Cl2FN7O2 and a molecular weight of 614.55 g/mol. Its IUPAC name is 2-[(2S)-4-[6-(6,7-dichloro-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-(6,7-dichloro-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 CID156843674
Molecular FormulaC30H34Cl2FN7O2
Molecular Weight614.55 g/mol
Exact Mass613.21
IUPAC Name2-[(2S)-4-[6-(6,7-dichloro-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(C2CCc4ccc(Cl)c(Cl)c42)C3)C[C@@H]1CC#N
InChIInChI=1S/C30H34Cl2FN7O2/c1-18(33)29(41)40-13-12-38(14-20(40)9-10-34)28-22-15-39(25-8-6-19-5-7-23(31)27(32)26(19)25)16-24(22)35-30(36-28)42-17-21-4-3-11-37(21)2/h5,7,20-21,25H,1,3-4,6,8-9,11-17H2,2H3/t20-,21-,25?/m0/s1
InChIKeySKSBMAQRXTVBRX-ZLTNKZLJSA-N
XLogP4.67
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.55
LogP ≤ 54.67
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-(6,7-dichloro-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-(6,7-dichloro-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-(6,7-dichloro-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 156843674) is 2-[(2S)-4-[6-(6,7-dichloro-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-(6,7-dichloro-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-(6,7-dichloro-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(C2CCc4ccc(Cl)c(Cl)c42)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[6-(6,7-dichloro-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 SKSBMAQRXTVBRX-ZLTNKZLJSA-N. The full InChI is InChI=1S/C30H34Cl2FN7O2/c1-18(33)29(41)40-13-12-38(14-20(40)9-10-34)28-22-15-39(25-8-6-19-5-7-23(31)27(32)26(19)25)16-24(22)35-30(36-28)42-17-21-4-3-11-37(21)2/h5,7,20-21,25H,1,3-4,6,8-9,11-17H2,2H3/t20-,21-,25?/m0/s1.
What are the key properties of 2-[(2S)-4-[6-(6,7-dichloro-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-(6,7-dichloro-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 614.55 g/mol, XLogP of 4.67, 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-(6,7-dichloro-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 156843674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).