6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(4-methyl-1H-pyrrol-3-yl)methyl]indazol-3-one

C25H29N7O2 — CID 122629469

IUPAC6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(4-methyl-1H-pyrrol-3-yl)methyl]indazol-3-one
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5c[nH]cc5C)c4c3)cn2)C[C@H]1C
InChIInChI=1S/C25H29N7O2/c1-16-10-26-11-21(16)15-32-23-9-19(5-6-22(23)24(34)29(32)4)20-12-27-25(28-13-20)30-7-8-31(18(3)33)17(2)14-30/h5-6,9-13,17,26H,7-8,14-15H2,1-4H3/t17-/m1/s1
InChIKeyRUHVDLCPDAQSRU-QGZVFWFLSA-N
MW459.55 g/mol
LogP2.54
Rot. Bonds4

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

6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(4-methyl-1H-pyrrol-3-yl)methyl]indazol-3-one (PubChem CID 122629469) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(4-methyl-1H-pyrrol-3-yl)methyl]indazol-3-one.

Molecular Properties

Compound Name6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(4-methyl-1H-pyrrol-3-yl)methyl]indazol-3-one
PubChem CID122629469
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(4-methyl-1H-pyrrol-3-yl)methyl]indazol-3-one
SMILESCC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5c[nH]cc5C)c4c3)cn2)C[C@H]1C
InChIInChI=1S/C25H29N7O2/c1-16-10-26-11-21(16)15-32-23-9-19(5-6-22(23)24(34)29(32)4)20-12-27-25(28-13-20)30-7-8-31(18(3)33)17(2)14-30/h5-6,9-13,17,26H,7-8,14-15H2,1-4H3/t17-/m1/s1
InChIKeyRUHVDLCPDAQSRU-QGZVFWFLSA-N
XLogP2.54
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-2-methyl-1-[(4-methyl-1H-pyrrol-3-yl)methyl]indazol-3-one?
The IUPAC name of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(4-methyl-1H-pyrrol-3-yl)methyl]indazol-3-one (CID 122629469) is 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(4-methyl-1H-pyrrol-3-yl)methyl]indazol-3-one.
What is the SMILES notation for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(4-methyl-1H-pyrrol-3-yl)methyl]indazol-3-one?
The canonical SMILES for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(4-methyl-1H-pyrrol-3-yl)methyl]indazol-3-one is CC(=O)N1CCN(c2ncc(-c3ccc4c(=O)n(C)n(Cc5c[nH]cc5C)c4c3)cn2)C[C@H]1C.
What is the InChIKey of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(4-methyl-1H-pyrrol-3-yl)methyl]indazol-3-one?
The InChIKey is RUHVDLCPDAQSRU-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-16-10-26-11-21(16)15-32-23-9-19(5-6-22(23)24(34)29(32)4)20-12-27-25(28-13-20)30-7-8-31(18(3)33)17(2)14-30/h5-6,9-13,17,26H,7-8,14-15H2,1-4H3/t17-/m1/s1.
What are the key properties of 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(4-methyl-1H-pyrrol-3-yl)methyl]indazol-3-one?
6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(4-methyl-1H-pyrrol-3-yl)methyl]indazol-3-one has a molecular weight of 459.55 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3R)-4-acetyl-3-methylpiperazin-1-yl]pyrimidin-5-yl]-2-methyl-1-[(4-methyl-1H-pyrrol-3-yl)methyl]indazol-3-one is sourced from PubChem (CID 122629469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).