[5-bromo-4-[[5-ethenyl-2-methoxy-6-(methylamino)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone

C23H29BrN8O2 — CID 123256597

IUPAC[5-bromo-4-[[5-ethenyl-2-methoxy-6-(methylamino)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
SMILESC=Cc1cc(Nc2ncnc3[nH]c(C(=O)N4CCC(N(C)C)CC4)c(Br)c23)c(OC)nc1NC
InChIInChI=1S/C23H29BrN8O2/c1-6-13-11-15(22(34-5)30-19(13)25-2)28-20-16-17(24)18(29-21(16)27-12-26-20)23(33)32-9-7-14(8-10-32)31(3)4/h6,11-12,14H,1,7-10H2,2-5H3,(H,25,30)(H2,26,27,28,29)
InChIKeyJAOIHWUVAFXLNC-UHFFFAOYSA-N
MW529.44 g/mol
LogP3.72
Rot. Bonds7

About [5-bromo-4-[[5-ethenyl-2-methoxy-6-(methylamino)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone

[5-bromo-4-[[5-ethenyl-2-methoxy-6-(methylamino)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone (PubChem CID 123256597) has the molecular formula C23H29BrN8O2 and a molecular weight of 529.44 g/mol. Its IUPAC name is [5-bromo-4-[[5-ethenyl-2-methoxy-6-(methylamino)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-bromo-4-[[5-ethenyl-2-methoxy-6-(methylamino)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
PubChem CID123256597
Molecular FormulaC23H29BrN8O2
Molecular Weight529.44 g/mol
Exact Mass528.16
IUPAC Name[5-bromo-4-[[5-ethenyl-2-methoxy-6-(methylamino)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone
SMILESC=Cc1cc(Nc2ncnc3[nH]c(C(=O)N4CCC(N(C)C)CC4)c(Br)c23)c(OC)nc1NC
InChIInChI=1S/C23H29BrN8O2/c1-6-13-11-15(22(34-5)30-19(13)25-2)28-20-16-17(24)18(29-21(16)27-12-26-20)23(33)32-9-7-14(8-10-32)31(3)4/h6,11-12,14H,1,7-10H2,2-5H3,(H,25,30)(H2,26,27,28,29)
InChIKeyJAOIHWUVAFXLNC-UHFFFAOYSA-N
XLogP3.72
TPSA111.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.44
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [5-bromo-4-[[5-ethenyl-2-methoxy-6-(methylamino)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-4-[[5-ethenyl-2-methoxy-6-(methylamino)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The IUPAC name of [5-bromo-4-[[5-ethenyl-2-methoxy-6-(methylamino)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone (CID 123256597) is [5-bromo-4-[[5-ethenyl-2-methoxy-6-(methylamino)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [5-bromo-4-[[5-ethenyl-2-methoxy-6-(methylamino)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The canonical SMILES for [5-bromo-4-[[5-ethenyl-2-methoxy-6-(methylamino)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone is C=Cc1cc(Nc2ncnc3[nH]c(C(=O)N4CCC(N(C)C)CC4)c(Br)c23)c(OC)nc1NC.
What is the InChIKey of [5-bromo-4-[[5-ethenyl-2-methoxy-6-(methylamino)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone?
The InChIKey is JAOIHWUVAFXLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN8O2/c1-6-13-11-15(22(34-5)30-19(13)25-2)28-20-16-17(24)18(29-21(16)27-12-26-20)23(33)32-9-7-14(8-10-32)31(3)4/h6,11-12,14H,1,7-10H2,2-5H3,(H,25,30)(H2,26,27,28,29).
What are the key properties of [5-bromo-4-[[5-ethenyl-2-methoxy-6-(methylamino)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone?
[5-bromo-4-[[5-ethenyl-2-methoxy-6-(methylamino)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone has a molecular weight of 529.44 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-4-[[5-ethenyl-2-methoxy-6-(methylamino)-3-pyridinyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[4-(dimethylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 123256597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).