2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile

C32H36N6O — CID 167553501

IUPAC2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](CC#N)C3)n1)CN(C1c3ccccc3-c3ccccc31)C2
InChIInChI=1S/C32H36N6O/c1-36-16-7-9-23(36)21-39-32-34-29-20-38(19-28(29)31(35-32)37-17-6-8-22(18-37)14-15-33)30-26-12-4-2-10-24(26)25-11-3-5-13-27(25)30/h2-5,10-13,22-23,30H,6-9,14,16-21H2,1H3/t22-,23-/m0/s1
InChIKeyMANBSYBLTZFOIF-GOTSBHOMSA-N
MW520.68 g/mol
LogP5.17
Rot. Bonds6

About 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile

2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile (PubChem CID 167553501) has the molecular formula C32H36N6O and a molecular weight of 520.68 g/mol. Its IUPAC name is 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile
PubChem CID167553501
Molecular FormulaC32H36N6O
Molecular Weight520.68 g/mol
Exact Mass520.30
IUPAC Name2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile
SMILESCN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](CC#N)C3)n1)CN(C1c3ccccc3-c3ccccc31)C2
InChIInChI=1S/C32H36N6O/c1-36-16-7-9-23(36)21-39-32-34-29-20-38(19-28(29)31(35-32)37-17-6-8-22(18-37)14-15-33)30-26-12-4-2-10-24(26)25-11-3-5-13-27(25)30/h2-5,10-13,22-23,30H,6-9,14,16-21H2,1H3/t22-,23-/m0/s1
InChIKeyMANBSYBLTZFOIF-GOTSBHOMSA-N
XLogP5.17
TPSA68.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.68
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile with MolForge

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Related Compounds

2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[(3R)-2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[2,4-dihydro-1H-naphthalene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
CID 155336660
2-[1-(2-fluoroprop-2-enoyl)-4-[2'-[(1-methylpyrrolidin-2-yl)methoxy]spiro[2,4-dihydro-1H-naphthalene-3,6'-5,7-dihydrocyclopenta[d]pyrimidine]-4'-yl]piperazin-2-yl]acetonitrile
CID 155336776
2-[(2S)-4-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156204850
tert-butyl (2S)-2-(cyanomethyl)-4-[2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazine-1-carboxylate
CID 156365075
2-[(2S)-1-(2-fluoro-1-hydroxyprop-2-enyl)-4-[2'-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]spiro[1,3-dihydroindene-2,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
CID 156386348
2-[(2S)-4-[2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]piperazin-2-yl]acetonitrile
CID 156386569
2-[(2S)-4-[2'-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
CID 156386689
2-[4-[4,6-difluoro-2'-[(4-fluoro-1-methylpyrrolidin-2-yl)methoxy]spiro[1,2-dihydroindene-3,7'-6,8-dihydro-5H-quinazoline]-4'-yl]-1-(1-hydroxyprop-2-enyl)piperazin-2-yl]acetonitrile
CID 156386743
2-[(2S)-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]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
CID 156843217
2-[(2S)-4-[2-[[(2S)-1-(2,2-difluoroethyl)pyrrolidin-2-yl]methoxy]-6-(2,3-dihydro-1H-inden-1-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843326
2-[(2S)-4-[6-[(5-fluoro-2-propan-2-ylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843347
2-[(2S)-4-[6-[(5-fluoro-2-methylphenyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
CID 156843360

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile?
The IUPAC name of 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile (CID 167553501) is 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile?
The canonical SMILES for 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile is CN1CCC[C@H]1COc1nc2c(c(N3CCC[C@@H](CC#N)C3)n1)CN(C1c3ccccc3-c3ccccc31)C2.
What is the InChIKey of 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile?
The InChIKey is MANBSYBLTZFOIF-GOTSBHOMSA-N. The full InChI is InChI=1S/C32H36N6O/c1-36-16-7-9-23(36)21-39-32-34-29-20-38(19-28(29)31(35-32)37-17-6-8-22(18-37)14-15-33)30-26-12-4-2-10-24(26)25-11-3-5-13-27(25)30/h2-5,10-13,22-23,30H,6-9,14,16-21H2,1H3/t22-,23-/m0/s1.
What are the key properties of 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile?
2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile has a molecular weight of 520.68 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[6-(9H-fluoren-9-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile is sourced from PubChem (CID 167553501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).