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

C21H30N6 — CID 118960949

IUPACN-[2-(4-aminophenyl)ethyl]-7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n(CCCN(C)C)c2ncnc(NCCc3ccc(N)cc3)c12
InChIInChI=1S/C21H30N6/c1-15-16(2)27(13-5-12-26(3)4)21-19(15)20(24-14-25-21)23-11-10-17-6-8-18(22)9-7-17/h6-9,14H,5,10-13,22H2,1-4H3,(H,23,24,25)
InChIKeyLHYRCCMXKOHFTR-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.24
Rot. Bonds8

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

N-[2-(4-aminophenyl)ethyl]-7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118960949) has the molecular formula C21H30N6 and a molecular weight of 366.51 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118960949
Molecular FormulaC21H30N6
Molecular Weight366.51 g/mol
Exact Mass366.25
IUPAC NameN-[2-(4-aminophenyl)ethyl]-7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n(CCCN(C)C)c2ncnc(NCCc3ccc(N)cc3)c12
InChIInChI=1S/C21H30N6/c1-15-16(2)27(13-5-12-26(3)4)21-19(15)20(24-14-25-21)23-11-10-17-6-8-18(22)9-7-17/h6-9,14H,5,10-13,22H2,1-4H3,(H,23,24,25)
InChIKeyLHYRCCMXKOHFTR-UHFFFAOYSA-N
XLogP3.24
TPSA72.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine (CID 118960949) is N-[2-(4-aminophenyl)ethyl]-7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine is Cc1c(C)n(CCCN(C)C)c2ncnc(NCCc3ccc(N)cc3)c12.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LHYRCCMXKOHFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6/c1-15-16(2)27(13-5-12-26(3)4)21-19(15)20(24-14-25-21)23-11-10-17-6-8-18(22)9-7-17/h6-9,14H,5,10-13,22H2,1-4H3,(H,23,24,25).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine?
N-[2-(4-aminophenyl)ethyl]-7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 366.51 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-7-[3-(dimethylamino)propyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118960949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).