N-[2-[2-[1-[(6-methylpyridazin-4-yl)amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine

C26H21N9 — CID 167203032

IUPACN-[2-[2-[1-[(6-methylpyridazin-4-yl)amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine
SMILESC=C(Nc1cnnc(C)c1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1
InChIInChI=1S/C26H21N9/c1-15-9-21(14-29-34-15)30-16(2)23-11-17-3-4-18(12-24(17)32-23)26-27-8-7-25(33-26)31-20-5-6-22-19(10-20)13-28-35-22/h3-14,32H,2H2,1H3,(H,28,35)(H,30,34)(H,27,31,33)
InChIKeyDIVUOGZVNFUNPI-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.43
Rot. Bonds6

About N-[2-[2-[1-[(6-methylpyridazin-4-yl)amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine

N-[2-[2-[1-[(6-methylpyridazin-4-yl)amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine (PubChem CID 167203032) has the molecular formula C26H21N9 and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[2-[2-[1-[(6-methylpyridazin-4-yl)amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine.

Molecular Properties

Compound NameN-[2-[2-[1-[(6-methylpyridazin-4-yl)amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine
PubChem CID167203032
Molecular FormulaC26H21N9
Molecular Weight459.52 g/mol
Exact Mass459.19
IUPAC NameN-[2-[2-[1-[(6-methylpyridazin-4-yl)amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine
SMILESC=C(Nc1cnnc(C)c1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1
InChIInChI=1S/C26H21N9/c1-15-9-21(14-29-34-15)30-16(2)23-11-17-3-4-18(12-24(17)32-23)26-27-8-7-25(33-26)31-20-5-6-22-19(10-20)13-28-35-22/h3-14,32H,2H2,1H3,(H,28,35)(H,30,34)(H,27,31,33)
InChIKeyDIVUOGZVNFUNPI-UHFFFAOYSA-N
XLogP5.43
TPSA120.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[1-[(6-methylpyridazin-4-yl)amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine?
The IUPAC name of N-[2-[2-[1-[(6-methylpyridazin-4-yl)amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine (CID 167203032) is N-[2-[2-[1-[(6-methylpyridazin-4-yl)amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine.
What is the SMILES notation for N-[2-[2-[1-[(6-methylpyridazin-4-yl)amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine?
The canonical SMILES for N-[2-[2-[1-[(6-methylpyridazin-4-yl)amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine is C=C(Nc1cnnc(C)c1)c1cc2ccc(-c3nccc(Nc4ccc5[nH]ncc5c4)n3)cc2[nH]1.
What is the InChIKey of N-[2-[2-[1-[(6-methylpyridazin-4-yl)amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine?
The InChIKey is DIVUOGZVNFUNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N9/c1-15-9-21(14-29-34-15)30-16(2)23-11-17-3-4-18(12-24(17)32-23)26-27-8-7-25(33-26)31-20-5-6-22-19(10-20)13-28-35-22/h3-14,32H,2H2,1H3,(H,28,35)(H,30,34)(H,27,31,33).
What are the key properties of N-[2-[2-[1-[(6-methylpyridazin-4-yl)amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine?
N-[2-[2-[1-[(6-methylpyridazin-4-yl)amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine has a molecular weight of 459.52 g/mol, XLogP of 5.43, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[1-[(6-methylpyridazin-4-yl)amino]ethenyl]-1H-indol-6-yl]pyrimidin-4-yl]-1H-indazol-5-amine is sourced from PubChem (CID 167203032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).