6-[2-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-2-N-pyrazin-2-yl-4-N-(1-pyridin-3-ylethenyl)pyridine-2,4-diamine

C26H25N9 — CID 67149924

IUPAC6-[2-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-2-N-pyrazin-2-yl-4-N-(1-pyridin-3-ylethenyl)pyridine-2,4-diamine
SMILESC=C(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CC4C[C@H]3CN4)c2)c1)c1cccnc1
InChIInChI=1S/C26H25N9/c1-17(19-3-2-5-27-13-19)32-20-11-23(33-24(12-20)34-25-15-28-7-8-29-25)18-4-6-30-26(9-18)35-16-21-10-22(35)14-31-21/h2-9,11-13,15,21-22,31H,1,10,14,16H2,(H2,29,32,33,34)/t21?,22-/m0/s1
InChIKeyRHEKZLHQNLNRKL-KEKNWZKVSA-N
MW463.55 g/mol
LogP3.71
Rot. Bonds7

About 6-[2-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-2-N-pyrazin-2-yl-4-N-(1-pyridin-3-ylethenyl)pyridine-2,4-diamine

6-[2-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-2-N-pyrazin-2-yl-4-N-(1-pyridin-3-ylethenyl)pyridine-2,4-diamine (PubChem CID 67149924) has the molecular formula C26H25N9 and a molecular weight of 463.55 g/mol. Its IUPAC name is 6-[2-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-2-N-pyrazin-2-yl-4-N-(1-pyridin-3-ylethenyl)pyridine-2,4-diamine.

Molecular Properties

Compound Name6-[2-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-2-N-pyrazin-2-yl-4-N-(1-pyridin-3-ylethenyl)pyridine-2,4-diamine
PubChem CID67149924
Molecular FormulaC26H25N9
Molecular Weight463.55 g/mol
Exact Mass463.22
IUPAC Name6-[2-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-2-N-pyrazin-2-yl-4-N-(1-pyridin-3-ylethenyl)pyridine-2,4-diamine
SMILESC=C(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CC4C[C@H]3CN4)c2)c1)c1cccnc1
InChIInChI=1S/C26H25N9/c1-17(19-3-2-5-27-13-19)32-20-11-23(33-24(12-20)34-25-15-28-7-8-29-25)18-4-6-30-26(9-18)35-16-21-10-22(35)14-31-21/h2-9,11-13,15,21-22,31H,1,10,14,16H2,(H2,29,32,33,34)/t21?,22-/m0/s1
InChIKeyRHEKZLHQNLNRKL-KEKNWZKVSA-N
XLogP3.71
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 6-[2-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-2-N-pyrazin-2-yl-4-N-(1-pyridin-3-ylethenyl)pyridine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-2-N-pyrazin-2-yl-4-N-(1-pyridin-3-ylethenyl)pyridine-2,4-diamine?
The IUPAC name of 6-[2-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-2-N-pyrazin-2-yl-4-N-(1-pyridin-3-ylethenyl)pyridine-2,4-diamine (CID 67149924) is 6-[2-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-2-N-pyrazin-2-yl-4-N-(1-pyridin-3-ylethenyl)pyridine-2,4-diamine.
What is the SMILES notation for 6-[2-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-2-N-pyrazin-2-yl-4-N-(1-pyridin-3-ylethenyl)pyridine-2,4-diamine?
The canonical SMILES for 6-[2-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-2-N-pyrazin-2-yl-4-N-(1-pyridin-3-ylethenyl)pyridine-2,4-diamine is C=C(Nc1cc(Nc2cnccn2)nc(-c2ccnc(N3CC4C[C@H]3CN4)c2)c1)c1cccnc1.
What is the InChIKey of 6-[2-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-2-N-pyrazin-2-yl-4-N-(1-pyridin-3-ylethenyl)pyridine-2,4-diamine?
The InChIKey is RHEKZLHQNLNRKL-KEKNWZKVSA-N. The full InChI is InChI=1S/C26H25N9/c1-17(19-3-2-5-27-13-19)32-20-11-23(33-24(12-20)34-25-15-28-7-8-29-25)18-4-6-30-26(9-18)35-16-21-10-22(35)14-31-21/h2-9,11-13,15,21-22,31H,1,10,14,16H2,(H2,29,32,33,34)/t21?,22-/m0/s1.
What are the key properties of 6-[2-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-2-N-pyrazin-2-yl-4-N-(1-pyridin-3-ylethenyl)pyridine-2,4-diamine?
6-[2-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-2-N-pyrazin-2-yl-4-N-(1-pyridin-3-ylethenyl)pyridine-2,4-diamine has a molecular weight of 463.55 g/mol, XLogP of 3.71, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-pyridinyl]-2-N-pyrazin-2-yl-4-N-(1-pyridin-3-ylethenyl)pyridine-2,4-diamine is sourced from PubChem (CID 67149924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).