N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C17H18N6 — CID 50966877

IUPACN-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc2[nH]c(CCN(C)c3ncnc4[nH]ccc34)nc12
InChIInChI=1S/C17H18N6/c1-11-4-3-5-13-15(11)22-14(21-13)7-9-23(2)17-12-6-8-18-16(12)19-10-20-17/h3-6,8,10H,7,9H2,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyXPVXUTLJHJRAPA-UHFFFAOYSA-N
MW306.37 g/mol
LogP2.82
Rot. Bonds4

About N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 50966877) has the molecular formula C17H18N6 and a molecular weight of 306.37 g/mol. Its IUPAC name is N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID50966877
Molecular FormulaC17H18N6
Molecular Weight306.37 g/mol
Exact Mass306.16
IUPAC NameN-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1cccc2[nH]c(CCN(C)c3ncnc4[nH]ccc34)nc12
InChIInChI=1S/C17H18N6/c1-11-4-3-5-13-15(11)22-14(21-13)7-9-23(2)17-12-6-8-18-16(12)19-10-20-17/h3-6,8,10H,7,9H2,1-2H3,(H,21,22)(H,18,19,20)
InChIKeyXPVXUTLJHJRAPA-UHFFFAOYSA-N
XLogP2.82
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 50966877) is N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1cccc2[nH]c(CCN(C)c3ncnc4[nH]ccc34)nc12.
What is the InChIKey of N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XPVXUTLJHJRAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6/c1-11-4-3-5-13-15(11)22-14(21-13)7-9-23(2)17-12-6-8-18-16(12)19-10-20-17/h3-6,8,10H,7,9H2,1-2H3,(H,21,22)(H,18,19,20).
What are the key properties of N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 306.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 50966877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).