1-[5-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-7-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

C29H36N6O3 — CID 156843727

IUPAC1-[5-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-7-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2C(O)C1CN2c1nc(OC[C@@H]2CCCN2C)nc2c1CN(C1CCc3ccccc31)C2
InChIInChI=1S/C29H36N6O3/c1-3-26(36)34-15-25-27(37)24(34)16-35(25)28-21-13-33(23-11-10-18-7-4-5-9-20(18)23)14-22(21)30-29(31-28)38-17-19-8-6-12-32(19)2/h3-5,7,9,19,23-25,27,37H,1,6,8,10-17H2,2H3/t19-,23?,24?,25?,27?/m0/s1
InChIKeyTXXWEQSMRMZMIU-PQAYHMODSA-N
MW516.65 g/mol
LogP1.90
Rot. Bonds6

About 1-[5-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-7-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one

1-[5-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-7-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (PubChem CID 156843727) has the molecular formula C29H36N6O3 and a molecular weight of 516.65 g/mol. Its IUPAC name is 1-[5-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-7-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-7-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
PubChem CID156843727
Molecular FormulaC29H36N6O3
Molecular Weight516.65 g/mol
Exact Mass516.28
IUPAC Name1-[5-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-7-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2C(O)C1CN2c1nc(OC[C@@H]2CCCN2C)nc2c1CN(C1CCc3ccccc31)C2
InChIInChI=1S/C29H36N6O3/c1-3-26(36)34-15-25-27(37)24(34)16-35(25)28-21-13-33(23-11-10-18-7-4-5-9-20(18)23)14-22(21)30-29(31-28)38-17-19-8-6-12-32(19)2/h3-5,7,9,19,23-25,27,37H,1,6,8,10-17H2,2H3/t19-,23?,24?,25?,27?/m0/s1
InChIKeyTXXWEQSMRMZMIU-PQAYHMODSA-N
XLogP1.90
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.65
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-7-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[5-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-7-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one (CID 156843727) is 1-[5-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-7-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[5-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-7-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[5-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-7-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2C(O)C1CN2c1nc(OC[C@@H]2CCCN2C)nc2c1CN(C1CCc3ccccc31)C2.
What is the InChIKey of 1-[5-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-7-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
The InChIKey is TXXWEQSMRMZMIU-PQAYHMODSA-N. The full InChI is InChI=1S/C29H36N6O3/c1-3-26(36)34-15-25-27(37)24(34)16-35(25)28-21-13-33(23-11-10-18-7-4-5-9-20(18)23)14-22(21)30-29(31-28)38-17-19-8-6-12-32(19)2/h3-5,7,9,19,23-25,27,37H,1,6,8,10-17H2,2H3/t19-,23?,24?,25?,27?/m0/s1.
What are the key properties of 1-[5-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-7-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one?
1-[5-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-7-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one has a molecular weight of 516.65 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-(2,3-dihydro-1H-inden-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-7-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 156843727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).