6-(3-aminophenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C19H23N5O — CID 171513359

IUPAC6-(3-aminophenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(CC1CCOCC1)c1ncnc2[nH]c(-c3cccc(N)c3)cc12
InChIInChI=1S/C19H23N5O/c1-24(11-13-5-7-25-8-6-13)19-16-10-17(23-18(16)21-12-22-19)14-3-2-4-15(20)9-14/h2-4,9-10,12-13H,5-8,11,20H2,1H3,(H,21,22,23)
InChIKeyKLFDUZRMVCNKQP-UHFFFAOYSA-N
MW337.43 g/mol
LogP3.07
Rot. Bonds4

About 6-(3-aminophenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

6-(3-aminophenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 171513359) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 6-(3-aminophenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3-aminophenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID171513359
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name6-(3-aminophenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(CC1CCOCC1)c1ncnc2[nH]c(-c3cccc(N)c3)cc12
InChIInChI=1S/C19H23N5O/c1-24(11-13-5-7-25-8-6-13)19-16-10-17(23-18(16)21-12-22-19)14-3-2-4-15(20)9-14/h2-4,9-10,12-13H,5-8,11,20H2,1H3,(H,21,22,23)
InChIKeyKLFDUZRMVCNKQP-UHFFFAOYSA-N
XLogP3.07
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-aminophenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-(3-aminophenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 171513359) is 6-(3-aminophenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(3-aminophenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-(3-aminophenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(CC1CCOCC1)c1ncnc2[nH]c(-c3cccc(N)c3)cc12.
What is the InChIKey of 6-(3-aminophenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is KLFDUZRMVCNKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O/c1-24(11-13-5-7-25-8-6-13)19-16-10-17(23-18(16)21-12-22-19)14-3-2-4-15(20)9-14/h2-4,9-10,12-13H,5-8,11,20H2,1H3,(H,21,22,23).
What are the key properties of 6-(3-aminophenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
6-(3-aminophenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 337.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminophenyl)-N-methyl-N-(oxan-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 171513359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).