[5-bromo-4-[(6-methoxy-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

C20H18BrN7O3 — CID 118270202

IUPAC[5-bromo-4-[(6-methoxy-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESCOc1cc2[nH]ncc2cc1Nc1ncnc2[nH]c(C(=O)N3C[C@H]4C[C@@H]3CO4)c(Br)c12
InChIInChI=1S/C20H18BrN7O3/c1-30-14-4-12-9(5-24-27-12)2-13(14)25-18-15-16(21)17(26-19(15)23-8-22-18)20(29)28-6-11-3-10(28)7-31-11/h2,4-5,8,10-11H,3,6-7H2,1H3,(H,24,27)(H2,22,23,25,26)/t10-,11-/m1/s1
InChIKeyFNOJWERFMNIPNP-GHMZBOCLSA-N
MW484.31 g/mol
LogP2.96
Rot. Bonds4

About [5-bromo-4-[(6-methoxy-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

[5-bromo-4-[(6-methoxy-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (PubChem CID 118270202) has the molecular formula C20H18BrN7O3 and a molecular weight of 484.31 g/mol. Its IUPAC name is [5-bromo-4-[(6-methoxy-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.

Molecular Properties

Compound Name[5-bromo-4-[(6-methoxy-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
PubChem CID118270202
Molecular FormulaC20H18BrN7O3
Molecular Weight484.31 g/mol
Exact Mass483.07
IUPAC Name[5-bromo-4-[(6-methoxy-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESCOc1cc2[nH]ncc2cc1Nc1ncnc2[nH]c(C(=O)N3C[C@H]4C[C@@H]3CO4)c(Br)c12
InChIInChI=1S/C20H18BrN7O3/c1-30-14-4-12-9(5-24-27-12)2-13(14)25-18-15-16(21)17(26-19(15)23-8-22-18)20(29)28-6-11-3-10(28)7-31-11/h2,4-5,8,10-11H,3,6-7H2,1H3,(H,24,27)(H2,22,23,25,26)/t10-,11-/m1/s1
InChIKeyFNOJWERFMNIPNP-GHMZBOCLSA-N
XLogP2.96
TPSA121.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.31
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [5-bromo-4-[(6-methoxy-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-bromo-4-[(6-methoxy-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The IUPAC name of [5-bromo-4-[(6-methoxy-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (CID 118270202) is [5-bromo-4-[(6-methoxy-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.
What is the SMILES notation for [5-bromo-4-[(6-methoxy-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The canonical SMILES for [5-bromo-4-[(6-methoxy-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is COc1cc2[nH]ncc2cc1Nc1ncnc2[nH]c(C(=O)N3C[C@H]4C[C@@H]3CO4)c(Br)c12.
What is the InChIKey of [5-bromo-4-[(6-methoxy-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The InChIKey is FNOJWERFMNIPNP-GHMZBOCLSA-N. The full InChI is InChI=1S/C20H18BrN7O3/c1-30-14-4-12-9(5-24-27-12)2-13(14)25-18-15-16(21)17(26-19(15)23-8-22-18)20(29)28-6-11-3-10(28)7-31-11/h2,4-5,8,10-11H,3,6-7H2,1H3,(H,24,27)(H2,22,23,25,26)/t10-,11-/m1/s1.
What are the key properties of [5-bromo-4-[(6-methoxy-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
[5-bromo-4-[(6-methoxy-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone has a molecular weight of 484.31 g/mol, XLogP of 2.96, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-4-[(6-methoxy-1H-indazol-5-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is sourced from PubChem (CID 118270202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).