4-[2-[5-bromo-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one

C32H39BrN6O3 — CID 149213168

IUPAC4-[2-[5-bromo-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
SMILESCOc1cc(C2CCN(C(=O)CN(C)C)CC2)ccc1Nc1ncc(Br)c(CCc2cccc3c2C(C)(C)C(=O)N3)n1
InChIInChI=1S/C32H39BrN6O3/c1-32(2)29-21(7-6-8-26(29)35-30(32)41)9-11-24-23(33)18-34-31(36-24)37-25-12-10-22(17-27(25)42-5)20-13-15-39(16-14-20)28(40)19-38(3)4/h6-8,10,12,17-18,20H,9,11,13-16,19H2,1-5H3,(H,35,41)(H,34,36,37)
InChIKeyXGZBTKFQYBDKKS-UHFFFAOYSA-N
MW635.61 g/mol
LogP5.27
Rot. Bonds9

About 4-[2-[5-bromo-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one

4-[2-[5-bromo-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one (PubChem CID 149213168) has the molecular formula C32H39BrN6O3 and a molecular weight of 635.61 g/mol. Its IUPAC name is 4-[2-[5-bromo-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one.

Molecular Properties

Compound Name4-[2-[5-bromo-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
PubChem CID149213168
Molecular FormulaC32H39BrN6O3
Molecular Weight635.61 g/mol
Exact Mass634.23
IUPAC Name4-[2-[5-bromo-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one
SMILESCOc1cc(C2CCN(C(=O)CN(C)C)CC2)ccc1Nc1ncc(Br)c(CCc2cccc3c2C(C)(C)C(=O)N3)n1
InChIInChI=1S/C32H39BrN6O3/c1-32(2)29-21(7-6-8-26(29)35-30(32)41)9-11-24-23(33)18-34-31(36-24)37-25-12-10-22(17-27(25)42-5)20-13-15-39(16-14-20)28(40)19-38(3)4/h6-8,10,12,17-18,20H,9,11,13-16,19H2,1-5H3,(H,35,41)(H,34,36,37)
InChIKeyXGZBTKFQYBDKKS-UHFFFAOYSA-N
XLogP5.27
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.61
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[2-[5-bromo-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-bromo-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one?
The IUPAC name of 4-[2-[5-bromo-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one (CID 149213168) is 4-[2-[5-bromo-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one.
What is the SMILES notation for 4-[2-[5-bromo-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one?
The canonical SMILES for 4-[2-[5-bromo-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one is COc1cc(C2CCN(C(=O)CN(C)C)CC2)ccc1Nc1ncc(Br)c(CCc2cccc3c2C(C)(C)C(=O)N3)n1.
What is the InChIKey of 4-[2-[5-bromo-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one?
The InChIKey is XGZBTKFQYBDKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39BrN6O3/c1-32(2)29-21(7-6-8-26(29)35-30(32)41)9-11-24-23(33)18-34-31(36-24)37-25-12-10-22(17-27(25)42-5)20-13-15-39(16-14-20)28(40)19-38(3)4/h6-8,10,12,17-18,20H,9,11,13-16,19H2,1-5H3,(H,35,41)(H,34,36,37).
What are the key properties of 4-[2-[5-bromo-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one?
4-[2-[5-bromo-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one has a molecular weight of 635.61 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-bromo-2-[4-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-2-methoxyanilino]pyrimidin-4-yl]ethyl]-3,3-dimethyl-1H-indol-2-one is sourced from PubChem (CID 149213168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).