7-[3-(dimethylamino)propyl]-N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine

C22H31N5O — CID 118960909

IUPAC7-[3-(dimethylamino)propyl]-N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2ncnc3c2c(C)c(C)n3CCCN(C)C)cc1
InChIInChI=1S/C22H31N5O/c1-16-17(2)27(14-6-13-26(3)4)22-20(16)21(24-15-25-22)23-12-11-18-7-9-19(28-5)10-8-18/h7-10,15H,6,11-14H2,1-5H3,(H,23,24,25)
InChIKeyCORQRXNSHYMSGM-UHFFFAOYSA-N
MW381.52 g/mol
LogP3.66
Rot. Bonds9

About 7-[3-(dimethylamino)propyl]-N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine

7-[3-(dimethylamino)propyl]-N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118960909) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 7-[3-(dimethylamino)propyl]-N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[3-(dimethylamino)propyl]-N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118960909
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name7-[3-(dimethylamino)propyl]-N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1ccc(CCNc2ncnc3c2c(C)c(C)n3CCCN(C)C)cc1
InChIInChI=1S/C22H31N5O/c1-16-17(2)27(14-6-13-26(3)4)22-20(16)21(24-15-25-22)23-12-11-18-7-9-19(28-5)10-8-18/h7-10,15H,6,11-14H2,1-5H3,(H,23,24,25)
InChIKeyCORQRXNSHYMSGM-UHFFFAOYSA-N
XLogP3.66
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(dimethylamino)propyl]-N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 7-[3-(dimethylamino)propyl]-N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine (CID 118960909) is 7-[3-(dimethylamino)propyl]-N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[3-(dimethylamino)propyl]-N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 7-[3-(dimethylamino)propyl]-N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine is COc1ccc(CCNc2ncnc3c2c(C)c(C)n3CCCN(C)C)cc1.
What is the InChIKey of 7-[3-(dimethylamino)propyl]-N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is CORQRXNSHYMSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-16-17(2)27(14-6-13-26(3)4)22-20(16)21(24-15-25-22)23-12-11-18-7-9-19(28-5)10-8-18/h7-10,15H,6,11-14H2,1-5H3,(H,23,24,25).
What are the key properties of 7-[3-(dimethylamino)propyl]-N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
7-[3-(dimethylamino)propyl]-N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 381.52 g/mol, XLogP of 3.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(dimethylamino)propyl]-N-[2-(4-methoxyphenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118960909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).