2-[(2S)-4-[5-ethyl-7-[(3-hydroxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C34H39N7O3 — CID 163206614

IUPAC2-[(2S)-4-[5-ethyl-7-[(3-hydroxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(Cc4cc(O)cc5ccccc45)cn(CC)c23)C[C@@H]1CC#N
InChIInChI=1S/C34H39N7O3/c1-4-30(43)41-16-15-40(21-26(41)12-13-35)33-32-31(36-34(37-33)44-22-27-10-8-14-38(27)3)25(20-39(32)5-2)17-24-19-28(42)18-23-9-6-7-11-29(23)24/h4,6-7,9,11,18-20,26-27,42H,1,5,8,10,12,14-17,21-22H2,2-3H3/t26-,27-/m0/s1
InChIKeyXPCDOVBPQHBAKJ-SVBPBHIXSA-N
MW593.73 g/mol
LogP4.49
Rot. Bonds9

About 2-[(2S)-4-[5-ethyl-7-[(3-hydroxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[5-ethyl-7-[(3-hydroxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163206614) has the molecular formula C34H39N7O3 and a molecular weight of 593.73 g/mol. Its IUPAC name is 2-[(2S)-4-[5-ethyl-7-[(3-hydroxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[5-ethyl-7-[(3-hydroxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID163206614
Molecular FormulaC34H39N7O3
Molecular Weight593.73 g/mol
Exact Mass593.31
IUPAC Name2-[(2S)-4-[5-ethyl-7-[(3-hydroxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(Cc4cc(O)cc5ccccc45)cn(CC)c23)C[C@@H]1CC#N
InChIInChI=1S/C34H39N7O3/c1-4-30(43)41-16-15-40(21-26(41)12-13-35)33-32-31(36-34(37-33)44-22-27-10-8-14-38(27)3)25(20-39(32)5-2)17-24-19-28(42)18-23-9-6-7-11-29(23)24/h4,6-7,9,11,18-20,26-27,42H,1,5,8,10,12,14-17,21-22H2,2-3H3/t26-,27-/m0/s1
InChIKeyXPCDOVBPQHBAKJ-SVBPBHIXSA-N
XLogP4.49
TPSA110.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.73
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[5-ethyl-7-[(3-hydroxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[5-ethyl-7-[(3-hydroxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[5-ethyl-7-[(3-hydroxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163206614) is 2-[(2S)-4-[5-ethyl-7-[(3-hydroxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[5-ethyl-7-[(3-hydroxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[5-ethyl-7-[(3-hydroxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c(Cc4cc(O)cc5ccccc45)cn(CC)c23)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[5-ethyl-7-[(3-hydroxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is XPCDOVBPQHBAKJ-SVBPBHIXSA-N. The full InChI is InChI=1S/C34H39N7O3/c1-4-30(43)41-16-15-40(21-26(41)12-13-35)33-32-31(36-34(37-33)44-22-27-10-8-14-38(27)3)25(20-39(32)5-2)17-24-19-28(42)18-23-9-6-7-11-29(23)24/h4,6-7,9,11,18-20,26-27,42H,1,5,8,10,12,14-17,21-22H2,2-3H3/t26-,27-/m0/s1.
What are the key properties of 2-[(2S)-4-[5-ethyl-7-[(3-hydroxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[5-ethyl-7-[(3-hydroxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 593.73 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[5-ethyl-7-[(3-hydroxynaphthalen-1-yl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrrolo[3,2-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163206614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).