1-N-(3-ethynylphenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine

C28H23N7 — CID 24863584

IUPAC1-N-(3-ethynylphenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine
SMILESC#Cc1cccc(Nc2nccc3c(Nc4ncccc4-c4cc(NC)ncn4)c(C)ccc23)c1
InChIInChI=1S/C28H23N7/c1-4-19-7-5-8-20(15-19)34-27-22-11-10-18(2)26(21(22)12-14-31-27)35-28-23(9-6-13-30-28)24-16-25(29-3)33-17-32-24/h1,5-17H,2-3H3,(H,30,35)(H,31,34)(H,29,32,33)
InChIKeyAAAXBDFZRXKRPL-UHFFFAOYSA-N
MW457.54 g/mol
LogP5.91
Rot. Bonds6

About 1-N-(3-ethynylphenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine

1-N-(3-ethynylphenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine (PubChem CID 24863584) has the molecular formula C28H23N7 and a molecular weight of 457.54 g/mol. Its IUPAC name is 1-N-(3-ethynylphenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine.

Molecular Properties

Compound Name1-N-(3-ethynylphenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine
PubChem CID24863584
Molecular FormulaC28H23N7
Molecular Weight457.54 g/mol
Exact Mass457.20
IUPAC Name1-N-(3-ethynylphenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine
SMILESC#Cc1cccc(Nc2nccc3c(Nc4ncccc4-c4cc(NC)ncn4)c(C)ccc23)c1
InChIInChI=1S/C28H23N7/c1-4-19-7-5-8-20(15-19)34-27-22-11-10-18(2)26(21(22)12-14-31-27)35-28-23(9-6-13-30-28)24-16-25(29-3)33-17-32-24/h1,5-17H,2-3H3,(H,30,35)(H,31,34)(H,29,32,33)
InChIKeyAAAXBDFZRXKRPL-UHFFFAOYSA-N
XLogP5.91
TPSA87.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-ethynylphenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine?
The IUPAC name of 1-N-(3-ethynylphenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine (CID 24863584) is 1-N-(3-ethynylphenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine.
What is the SMILES notation for 1-N-(3-ethynylphenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine?
The canonical SMILES for 1-N-(3-ethynylphenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine is C#Cc1cccc(Nc2nccc3c(Nc4ncccc4-c4cc(NC)ncn4)c(C)ccc23)c1.
What is the InChIKey of 1-N-(3-ethynylphenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine?
The InChIKey is AAAXBDFZRXKRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7/c1-4-19-7-5-8-20(15-19)34-27-22-11-10-18(2)26(21(22)12-14-31-27)35-28-23(9-6-13-30-28)24-16-25(29-3)33-17-32-24/h1,5-17H,2-3H3,(H,30,35)(H,31,34)(H,29,32,33).
What are the key properties of 1-N-(3-ethynylphenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine?
1-N-(3-ethynylphenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine has a molecular weight of 457.54 g/mol, XLogP of 5.91, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-ethynylphenyl)-6-methyl-5-N-[3-[6-(methylamino)pyrimidin-4-yl]-2-pyridinyl]isoquinoline-1,5-diamine is sourced from PubChem (CID 24863584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).