4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine;ethane;5-iodo-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-methyl-7H-pyrrolo[2,3-d]pyrimidine

C32H38ClIN12 — CID 159050285

IUPAC4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine;ethane;5-iodo-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-methyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC.CC.Cc1c[nH]c2ncnc(C)c12.Cc1ncnc2[nH]cc(I)c12.Cc1ncnc2[nH]ccc12.Clc1ncnc2[nH]ccc12
InChIInChI=1S/C8H9N3.C7H6IN3.C7H7N3.C6H4ClN3.2C2H6/c1-5-3-9-8-7(5)6(2)10-4-11-8;1-4-6-5(8)2-9-7(6)11-3-10-4;1-5-6-2-3-8-7(6)10-4-9-5;7-5-4-1-2-8-6(4)10-3-9-5;2*1-2/h3-4H,1-2H3,(H,9,10,11);2-3H,1H3,(H,9,10,11);2-4H,1H3,(H,8,9,10);1-3H,(H,8,9,10);2*1-2H3
InChIKeyJXEGJXSNOXJBMG-UHFFFAOYSA-N
MW753.10 g/mol
LogP8.38
Rot. Bonds

About 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine;ethane;5-iodo-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-methyl-7H-pyrrolo[2,3-d]pyrimidine

4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine;ethane;5-iodo-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-methyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 159050285) has the molecular formula C32H38ClIN12 and a molecular weight of 753.10 g/mol. Its IUPAC name is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine;ethane;5-iodo-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-methyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine;ethane;5-iodo-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-methyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID159050285
Molecular FormulaC32H38ClIN12
Molecular Weight753.10 g/mol
Exact Mass752.21
IUPAC Name4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine;ethane;5-iodo-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-methyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC.CC.Cc1c[nH]c2ncnc(C)c12.Cc1ncnc2[nH]cc(I)c12.Cc1ncnc2[nH]ccc12.Clc1ncnc2[nH]ccc12
InChIInChI=1S/C8H9N3.C7H6IN3.C7H7N3.C6H4ClN3.2C2H6/c1-5-3-9-8-7(5)6(2)10-4-11-8;1-4-6-5(8)2-9-7(6)11-3-10-4;1-5-6-2-3-8-7(6)10-4-9-5;7-5-4-1-2-8-6(4)10-3-9-5;2*1-2/h3-4H,1-2H3,(H,9,10,11);2-3H,1H3,(H,9,10,11);2-4H,1H3,(H,8,9,10);1-3H,(H,8,9,10);2*1-2H3
InChIKeyJXEGJXSNOXJBMG-UHFFFAOYSA-N
XLogP8.38
TPSA166.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.10
LogP ≤ 58.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine;ethane;5-iodo-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-methyl-7H-pyrrolo[2,3-d]pyrimidine with MolForge

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Related Compounds

1-N-[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 49830280
trans-N-[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 49830273
4-Chloro-N-cyclohexyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyrimidinamine
CID 49830279
1-N-[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 49830294
3-N-[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-1-N,1-N-dimethylcyclohexane-1,3-diamine
CID 49830300
N1-[4-Chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyrimidinyl]-2,2-dimethyl-1,3-propanediamine
CID 49830303
4-N-[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-1-N-(2-methylpropyl)cyclohexane-1,4-diamine
CID 49830305
5-chloro-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(pyridin-4-ylmethyl)pyridin-2-amine
CID 86291629
5-chloro-N-(piperidin-4-ylmethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
CID 86291631
5-chloro-N-(piperidin-3-ylmethyl)-6-(2-piperidin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
CID 86291632
N-benzyl-5-chloro-6-(2-pyrrolidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
CID 86292046
N-benzyl-6-(5-chloro-2-piperidin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridin-2-amine
CID 86292236

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine;ethane;5-iodo-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine;ethane;5-iodo-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-methyl-7H-pyrrolo[2,3-d]pyrimidine (CID 159050285) is 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine;ethane;5-iodo-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-methyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine;ethane;5-iodo-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine;ethane;5-iodo-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-methyl-7H-pyrrolo[2,3-d]pyrimidine is CC.CC.Cc1c[nH]c2ncnc(C)c12.Cc1ncnc2[nH]cc(I)c12.Cc1ncnc2[nH]ccc12.Clc1ncnc2[nH]ccc12.
What is the InChIKey of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine;ethane;5-iodo-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is JXEGJXSNOXJBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3.C7H6IN3.C7H7N3.C6H4ClN3.2C2H6/c1-5-3-9-8-7(5)6(2)10-4-11-8;1-4-6-5(8)2-9-7(6)11-3-10-4;1-5-6-2-3-8-7(6)10-4-9-5;7-5-4-1-2-8-6(4)10-3-9-5;2*1-2/h3-4H,1-2H3,(H,9,10,11);2-3H,1H3,(H,9,10,11);2-4H,1H3,(H,8,9,10);1-3H,(H,8,9,10);2*1-2H3.
What are the key properties of 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine;ethane;5-iodo-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-methyl-7H-pyrrolo[2,3-d]pyrimidine?
4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine;ethane;5-iodo-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-methyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 753.10 g/mol, XLogP of 8.38, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7H-pyrrolo[2,3-d]pyrimidine;4,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidine;ethane;5-iodo-4-methyl-7H-pyrrolo[2,3-d]pyrimidine;4-methyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 159050285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).