[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone

C20H25BrN6O3 — CID 58539295

IUPAC[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCN(C4COC4)CC3)cc2OC)ncc1Br
InChIInChI=1S/C20H25BrN6O3/c1-22-18-15(21)10-23-20(25-18)24-16-4-3-13(9-17(16)29-2)19(28)27-7-5-26(6-8-27)14-11-30-12-14/h3-4,9-10,14H,5-8,11-12H2,1-2H3,(H2,22,23,24,25)
InChIKeyWXFNUYQDDRJQKU-UHFFFAOYSA-N
MW477.36 g/mol
LogP2.19
Rot. Bonds6

About [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone

[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone (PubChem CID 58539295) has the molecular formula C20H25BrN6O3 and a molecular weight of 477.36 g/mol. Its IUPAC name is [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone
PubChem CID58539295
Molecular FormulaC20H25BrN6O3
Molecular Weight477.36 g/mol
Exact Mass476.12
IUPAC Name[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCN(C4COC4)CC3)cc2OC)ncc1Br
InChIInChI=1S/C20H25BrN6O3/c1-22-18-15(21)10-23-20(25-18)24-16-4-3-13(9-17(16)29-2)19(28)27-7-5-26(6-8-27)14-11-30-12-14/h3-4,9-10,14H,5-8,11-12H2,1-2H3,(H2,22,23,24,25)
InChIKeyWXFNUYQDDRJQKU-UHFFFAOYSA-N
XLogP2.19
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone?
The IUPAC name of [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone (CID 58539295) is [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone is CNc1nc(Nc2ccc(C(=O)N3CCN(C4COC4)CC3)cc2OC)ncc1Br.
What is the InChIKey of [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone?
The InChIKey is WXFNUYQDDRJQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN6O3/c1-22-18-15(21)10-23-20(25-18)24-16-4-3-13(9-17(16)29-2)19(28)27-7-5-26(6-8-27)14-11-30-12-14/h3-4,9-10,14H,5-8,11-12H2,1-2H3,(H2,22,23,24,25).
What are the key properties of [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone?
[4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone has a molecular weight of 477.36 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-bromo-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[4-(oxetan-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 58539295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).