2-[4-[[7-chloro-1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol

C24H22ClN5O — CID 143477779

IUPAC2-[4-[[7-chloro-1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
SMILESCc1cccc(Cn2ccc3cc(Nc4ncnc5ccn(CCO)c45)cc(Cl)c32)c1
InChIInChI=1S/C24H22ClN5O/c1-16-3-2-4-17(11-16)14-30-7-5-18-12-19(13-20(25)22(18)30)28-24-23-21(26-15-27-24)6-8-29(23)9-10-31/h2-8,11-13,15,31H,9-10,14H2,1H3,(H,26,27,28)
InChIKeyAWSANKDXLJMBKL-UHFFFAOYSA-N
MW431.93 g/mol
LogP5.13
Rot. Bonds6

About 2-[4-[[7-chloro-1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol

2-[4-[[7-chloro-1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol (PubChem CID 143477779) has the molecular formula C24H22ClN5O and a molecular weight of 431.93 g/mol. Its IUPAC name is 2-[4-[[7-chloro-1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[7-chloro-1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
PubChem CID143477779
Molecular FormulaC24H22ClN5O
Molecular Weight431.93 g/mol
Exact Mass431.15
IUPAC Name2-[4-[[7-chloro-1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol
SMILESCc1cccc(Cn2ccc3cc(Nc4ncnc5ccn(CCO)c45)cc(Cl)c32)c1
InChIInChI=1S/C24H22ClN5O/c1-16-3-2-4-17(11-16)14-30-7-5-18-12-19(13-20(25)22(18)30)28-24-23-21(26-15-27-24)6-8-29(23)9-10-31/h2-8,11-13,15,31H,9-10,14H2,1H3,(H,26,27,28)
InChIKeyAWSANKDXLJMBKL-UHFFFAOYSA-N
XLogP5.13
TPSA67.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.93
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[7-chloro-1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The IUPAC name of 2-[4-[[7-chloro-1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol (CID 143477779) is 2-[4-[[7-chloro-1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol.
What is the SMILES notation for 2-[4-[[7-chloro-1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The canonical SMILES for 2-[4-[[7-chloro-1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol is Cc1cccc(Cn2ccc3cc(Nc4ncnc5ccn(CCO)c45)cc(Cl)c32)c1.
What is the InChIKey of 2-[4-[[7-chloro-1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
The InChIKey is AWSANKDXLJMBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O/c1-16-3-2-4-17(11-16)14-30-7-5-18-12-19(13-20(25)22(18)30)28-24-23-21(26-15-27-24)6-8-29(23)9-10-31/h2-8,11-13,15,31H,9-10,14H2,1H3,(H,26,27,28).
What are the key properties of 2-[4-[[7-chloro-1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol?
2-[4-[[7-chloro-1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol has a molecular weight of 431.93 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[7-chloro-1-[(3-methylphenyl)methyl]indol-5-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 143477779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).