1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]prop-2-en-1-one

C31H39F3N6O2 — CID 166752835

IUPAC1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4ccccc42)C3)CC1[C@@H](C)C(F)(F)F
InChIInChI=1S/C31H39F3N6O2/c1-4-28(41)40-15-14-38(18-27(40)20(2)31(32,33)34)29-24-16-39(26-12-11-21-8-5-6-10-23(21)26)17-25(24)35-30(36-29)42-19-22-9-7-13-37(22)3/h4-6,8,10,20,22,26-27H,1,7,9,11-19H2,2-3H3/t20-,22+,26?,27?/m1/s1
InChIKeyPXZYFKAFNZFDKD-CAEYUMPESA-N
MW584.69 g/mol
LogP4.35
Rot. Bonds7

About 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 166752835) has the molecular formula C31H39F3N6O2 and a molecular weight of 584.69 g/mol. Its IUPAC name is 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID166752835
Molecular FormulaC31H39F3N6O2
Molecular Weight584.69 g/mol
Exact Mass584.31
IUPAC Name1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4ccccc42)C3)CC1[C@@H](C)C(F)(F)F
InChIInChI=1S/C31H39F3N6O2/c1-4-28(41)40-15-14-38(18-27(40)20(2)31(32,33)34)29-24-16-39(26-12-11-21-8-5-6-10-23(21)26)17-25(24)35-30(36-29)42-19-22-9-7-13-37(22)3/h4-6,8,10,20,22,26-27H,1,7,9,11-19H2,2-3H3/t20-,22+,26?,27?/m1/s1
InChIKeyPXZYFKAFNZFDKD-CAEYUMPESA-N
XLogP4.35
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.69
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]prop-2-en-1-one (CID 166752835) is 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCc4ccccc42)C3)CC1[C@@H](C)C(F)(F)F.
What is the InChIKey of 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is PXZYFKAFNZFDKD-CAEYUMPESA-N. The full InChI is InChI=1S/C31H39F3N6O2/c1-4-28(41)40-15-14-38(18-27(40)20(2)31(32,33)34)29-24-16-39(26-12-11-21-8-5-6-10-23(21)26)17-25(24)35-30(36-29)42-19-22-9-7-13-37(22)3/h4-6,8,10,20,22,26-27H,1,7,9,11-19H2,2-3H3/t20-,22+,26?,27?/m1/s1.
What are the key properties of 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 584.69 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166752835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).