N-[4-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]pyrimidin-2-yl]acetamide

C24H24N6O — CID 134821508

IUPACN-[4-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]pyrimidin-2-yl]acetamide
SMILESCC(=O)Nc1nccc(-c2ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c2)n1
InChIInChI=1S/C24H24N6O/c1-16(31)26-24-25-13-12-21(27-24)19-9-10-20-22(28-29-23(20)14-19)11-8-17-4-6-18(7-5-17)15-30(2)3/h4-14H,15H2,1-3H3,(H,28,29)(H,25,26,27,31)/b11-8+
InChIKeyJJFWXEIDXJHPGZ-DHZHZOJOSA-N
MW412.50 g/mol
LogP4.21
Rot. Bonds6

About N-[4-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]pyrimidin-2-yl]acetamide

N-[4-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]pyrimidin-2-yl]acetamide (PubChem CID 134821508) has the molecular formula C24H24N6O and a molecular weight of 412.50 g/mol. Its IUPAC name is N-[4-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]pyrimidin-2-yl]acetamide
PubChem CID134821508
Molecular FormulaC24H24N6O
Molecular Weight412.50 g/mol
Exact Mass412.20
IUPAC NameN-[4-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]pyrimidin-2-yl]acetamide
SMILESCC(=O)Nc1nccc(-c2ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c2)n1
InChIInChI=1S/C24H24N6O/c1-16(31)26-24-25-13-12-21(27-24)19-9-10-20-22(28-29-23(20)14-19)11-8-17-4-6-18(7-5-17)15-30(2)3/h4-14H,15H2,1-3H3,(H,28,29)(H,25,26,27,31)/b11-8+
InChIKeyJJFWXEIDXJHPGZ-DHZHZOJOSA-N
XLogP4.21
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]pyrimidin-2-yl]acetamide?
The IUPAC name of N-[4-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]pyrimidin-2-yl]acetamide (CID 134821508) is N-[4-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-[4-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-[4-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]pyrimidin-2-yl]acetamide is CC(=O)Nc1nccc(-c2ccc3c(/C=C/c4ccc(CN(C)C)cc4)n[nH]c3c2)n1.
What is the InChIKey of N-[4-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]pyrimidin-2-yl]acetamide?
The InChIKey is JJFWXEIDXJHPGZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H24N6O/c1-16(31)26-24-25-13-12-21(27-24)19-9-10-20-22(28-29-23(20)14-19)11-8-17-4-6-18(7-5-17)15-30(2)3/h4-14H,15H2,1-3H3,(H,28,29)(H,25,26,27,31)/b11-8+.
What are the key properties of N-[4-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]pyrimidin-2-yl]acetamide?
N-[4-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]pyrimidin-2-yl]acetamide has a molecular weight of 412.50 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1H-indazol-6-yl]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 134821508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).