N'-[7-[(2R)-5-[(2-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;ethane;propane-2,2-diol

C28H37ClN6O4 — CID 145263852

IUPACN'-[7-[(2R)-5-[(2-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;ethane;propane-2,2-diol
SMILESCC.CC(C)(O)O.CN(C)/C=N/c1ncnc2c1ccn2[C@H]1CCC(COc2ccc3ccc(Cl)nc3c2)O1
InChIInChI=1S/C23H23ClN6O2.C3H8O2.C2H6/c1-29(2)14-27-22-18-9-10-30(23(18)26-13-25-22)21-8-6-17(32-21)12-31-16-5-3-15-4-7-20(24)28-19(15)11-16;1-3(2,4)5;1-2/h3-5,7,9-11,13-14,17,21H,6,8,12H2,1-2H3;4-5H,1-2H3;1-2H3/b27-14+;;/t17?,21-;;/m1../s1
InChIKeyYXZXTYSZWRKNCN-JXRWALAWSA-N
MW557.10 g/mol
LogP5.34
Rot. Bonds6

About N'-[7-[(2R)-5-[(2-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;ethane;propane-2,2-diol

N'-[7-[(2R)-5-[(2-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;ethane;propane-2,2-diol (PubChem CID 145263852) has the molecular formula C28H37ClN6O4 and a molecular weight of 557.10 g/mol. Its IUPAC name is N'-[7-[(2R)-5-[(2-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;ethane;propane-2,2-diol.

Molecular Properties

Compound NameN'-[7-[(2R)-5-[(2-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;ethane;propane-2,2-diol
PubChem CID145263852
Molecular FormulaC28H37ClN6O4
Molecular Weight557.10 g/mol
Exact Mass556.26
IUPAC NameN'-[7-[(2R)-5-[(2-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;ethane;propane-2,2-diol
SMILESCC.CC(C)(O)O.CN(C)/C=N/c1ncnc2c1ccn2[C@H]1CCC(COc2ccc3ccc(Cl)nc3c2)O1
InChIInChI=1S/C23H23ClN6O2.C3H8O2.C2H6/c1-29(2)14-27-22-18-9-10-30(23(18)26-13-25-22)21-8-6-17(32-21)12-31-16-5-3-15-4-7-20(24)28-19(15)11-16;1-3(2,4)5;1-2/h3-5,7,9-11,13-14,17,21H,6,8,12H2,1-2H3;4-5H,1-2H3;1-2H3/b27-14+;;/t17?,21-;;/m1../s1
InChIKeyYXZXTYSZWRKNCN-JXRWALAWSA-N
XLogP5.34
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.10
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-[7-[(2R)-5-[(2-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;ethane;propane-2,2-diol 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 N'-[7-[(2R)-5-[(2-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;ethane;propane-2,2-diol?
The IUPAC name of N'-[7-[(2R)-5-[(2-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;ethane;propane-2,2-diol (CID 145263852) is N'-[7-[(2R)-5-[(2-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;ethane;propane-2,2-diol.
What is the SMILES notation for N'-[7-[(2R)-5-[(2-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;ethane;propane-2,2-diol?
The canonical SMILES for N'-[7-[(2R)-5-[(2-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;ethane;propane-2,2-diol is CC.CC(C)(O)O.CN(C)/C=N/c1ncnc2c1ccn2[C@H]1CCC(COc2ccc3ccc(Cl)nc3c2)O1.
What is the InChIKey of N'-[7-[(2R)-5-[(2-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;ethane;propane-2,2-diol?
The InChIKey is YXZXTYSZWRKNCN-JXRWALAWSA-N. The full InChI is InChI=1S/C23H23ClN6O2.C3H8O2.C2H6/c1-29(2)14-27-22-18-9-10-30(23(18)26-13-25-22)21-8-6-17(32-21)12-31-16-5-3-15-4-7-20(24)28-19(15)11-16;1-3(2,4)5;1-2/h3-5,7,9-11,13-14,17,21H,6,8,12H2,1-2H3;4-5H,1-2H3;1-2H3/b27-14+;;/t17?,21-;;/m1../s1.
What are the key properties of N'-[7-[(2R)-5-[(2-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;ethane;propane-2,2-diol?
N'-[7-[(2R)-5-[(2-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;ethane;propane-2,2-diol has a molecular weight of 557.10 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[7-[(2R)-5-[(2-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;ethane;propane-2,2-diol is sourced from PubChem (CID 145263852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).