4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one

C33H32N8O2 — CID 170672810

IUPAC4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
SMILESCC(=O)N1CC=C(c2cccc3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)CC1
InChIInChI=1S/C33H32N8O2/c1-19-16-35-33(36-29-15-20(2)39(4)38-29)37-30(19)26-17-34-31-24(26)8-6-10-28(31)41-18-27-23(7-5-9-25(27)32(41)43)22-11-13-40(14-12-22)21(3)42/h5-11,15-17,34H,12-14,18H2,1-4H3,(H,35,36,37,38)
InChIKeyOZFFUAGJBGFJKC-UHFFFAOYSA-N
MW572.67 g/mol
LogP5.51
Rot. Bonds5

About 4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one

4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (PubChem CID 170672810) has the molecular formula C33H32N8O2 and a molecular weight of 572.67 g/mol. Its IUPAC name is 4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
PubChem CID170672810
Molecular FormulaC33H32N8O2
Molecular Weight572.67 g/mol
Exact Mass572.26
IUPAC Name4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one
SMILESCC(=O)N1CC=C(c2cccc3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)CC1
InChIInChI=1S/C33H32N8O2/c1-19-16-35-33(36-29-15-20(2)39(4)38-29)37-30(19)26-17-34-31-24(26)8-6-10-28(31)41-18-27-23(7-5-9-25(27)32(41)43)22-11-13-40(14-12-22)21(3)42/h5-11,15-17,34H,12-14,18H2,1-4H3,(H,35,36,37,38)
InChIKeyOZFFUAGJBGFJKC-UHFFFAOYSA-N
XLogP5.51
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.67
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?
The IUPAC name of 4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one (CID 170672810) is 4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one is CC(=O)N1CC=C(c2cccc3c2CN(c2cccc4c(-c5nc(Nc6cc(C)n(C)n6)ncc5C)c[nH]c24)C3=O)CC1.
What is the InChIKey of 4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?
The InChIKey is OZFFUAGJBGFJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N8O2/c1-19-16-35-33(36-29-15-20(2)39(4)38-29)37-30(19)26-17-34-31-24(26)8-6-10-28(31)41-18-27-23(7-5-9-25(27)32(41)43)22-11-13-40(14-12-22)21(3)42/h5-11,15-17,34H,12-14,18H2,1-4H3,(H,35,36,37,38).
What are the key properties of 4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one?
4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one has a molecular weight of 572.67 g/mol, XLogP of 5.51, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-2-[3-[2-[(1,5-dimethylpyrazol-3-yl)amino]-5-methylpyrimidin-4-yl]-1H-indol-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 170672810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).