6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one

C31H30ClN7O2 — CID 122620278

IUPAC6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(Cc5ccncc5)n(Cc5ccccc5Cl)c4c3)cn2)C[C@H]1C
InChIInChI=1S/C31H30ClN7O2/c1-21-18-36(13-14-37(21)22(2)40)31-34-16-26(17-35-31)24-7-8-27-29(15-24)38(20-25-5-3-4-6-28(25)32)39(30(27)41)19-23-9-11-33-12-10-23/h3-12,15-17,21H,13-14,18-20H2,1-2H3/t21-/m1/s1
InChIKeyMAEZTPNQWVUAJW-OAQYLSRUSA-N
MW568.08 g/mol
LogP4.46
Rot. Bonds6

About 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one

6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one (PubChem CID 122620278) has the molecular formula C31H30ClN7O2 and a molecular weight of 568.08 g/mol. Its IUPAC name is 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one.

Molecular Properties

Compound Name6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one
PubChem CID122620278
Molecular FormulaC31H30ClN7O2
Molecular Weight568.08 g/mol
Exact Mass567.21
IUPAC Name6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(Cc5ccncc5)n(Cc5ccccc5Cl)c4c3)cn2)C[C@H]1C
InChIInChI=1S/C31H30ClN7O2/c1-21-18-36(13-14-37(21)22(2)40)31-34-16-26(17-35-31)24-7-8-27-29(15-24)38(20-25-5-3-4-6-28(25)32)39(30(27)41)19-23-9-11-33-12-10-23/h3-12,15-17,21H,13-14,18-20H2,1-2H3/t21-/m1/s1
InChIKeyMAEZTPNQWVUAJW-OAQYLSRUSA-N
XLogP4.46
TPSA89.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.08
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one?
The IUPAC name of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one (CID 122620278) is 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one.
What is the SMILES notation for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one?
The canonical SMILES for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one is CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(Cc5ccncc5)n(Cc5ccccc5Cl)c4c3)cn2)C[C@H]1C.
What is the InChIKey of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one?
The InChIKey is MAEZTPNQWVUAJW-OAQYLSRUSA-N. The full InChI is InChI=1S/C31H30ClN7O2/c1-21-18-36(13-14-37(21)22(2)40)31-34-16-26(17-35-31)24-7-8-27-29(15-24)38(20-25-5-3-4-6-28(25)32)39(30(27)41)19-23-9-11-33-12-10-23/h3-12,15-17,21H,13-14,18-20H2,1-2H3/t21-/m1/s1.
What are the key properties of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one?
6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one has a molecular weight of 568.08 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-1-[(2-chlorophenyl)methyl]-2-(pyridin-4-ylmethyl)indazol-3-one is sourced from PubChem (CID 122620278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).