3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]propan-1-ol

C27H34N6O2 — CID 155232130

IUPAC3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]propan-1-ol
SMILESCOc1cc(N(C)CCN(C)C)ccc1Nc1nccc(-c2cn(CCCO)c3ccccc23)n1
InChIInChI=1S/C27H34N6O2/c1-31(2)15-16-32(3)20-10-11-24(26(18-20)35-4)30-27-28-13-12-23(29-27)22-19-33(14-7-17-34)25-9-6-5-8-21(22)25/h5-6,8-13,18-19,34H,7,14-17H2,1-4H3,(H,28,29,30)
InChIKeyNXVBLFLXCQUOFT-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.23
Rot. Bonds11

About 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]propan-1-ol

3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]propan-1-ol (PubChem CID 155232130) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]propan-1-ol
PubChem CID155232130
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]propan-1-ol
SMILESCOc1cc(N(C)CCN(C)C)ccc1Nc1nccc(-c2cn(CCCO)c3ccccc23)n1
InChIInChI=1S/C27H34N6O2/c1-31(2)15-16-32(3)20-10-11-24(26(18-20)35-4)30-27-28-13-12-23(29-27)22-19-33(14-7-17-34)25-9-6-5-8-21(22)25/h5-6,8-13,18-19,34H,7,14-17H2,1-4H3,(H,28,29,30)
InChIKeyNXVBLFLXCQUOFT-UHFFFAOYSA-N
XLogP4.23
TPSA78.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]propan-1-ol?
The IUPAC name of 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]propan-1-ol (CID 155232130) is 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]propan-1-ol.
What is the SMILES notation for 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]propan-1-ol?
The canonical SMILES for 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]propan-1-ol is COc1cc(N(C)CCN(C)C)ccc1Nc1nccc(-c2cn(CCCO)c3ccccc23)n1.
What is the InChIKey of 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]propan-1-ol?
The InChIKey is NXVBLFLXCQUOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-31(2)15-16-32(3)20-10-11-24(26(18-20)35-4)30-27-28-13-12-23(29-27)22-19-33(14-7-17-34)25-9-6-5-8-21(22)25/h5-6,8-13,18-19,34H,7,14-17H2,1-4H3,(H,28,29,30).
What are the key properties of 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]propan-1-ol?
3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]propan-1-ol has a molecular weight of 474.61 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]pyrimidin-4-yl]indol-1-yl]propan-1-ol is sourced from PubChem (CID 155232130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).